# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b230406b_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2fpk8z
_database_code_depnum_ccdc_archive 'CCDC 2255041'
loop_
_audit_author_name
_audit_author_address
'Shiqing Yin'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(H12 Mn1 O6), 2(F6 Si1), 1(C6 H14 N2)'
_chemical_formula_sum            'C6 H26 F12 Mn N2 O6 Si2'
_chemical_formula_weight         561.41
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'

_cell_length_a                   9.330(3)
_cell_length_b                   9.330(3)
_cell_length_c                   38.336(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2890(2)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.5389.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            6141
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         1.594
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_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         0.688
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                1424
_reflns_number_total             1470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+2.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(4)
 0.42(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
3. Restrained distances
 O1-H1A = O1-H1B
 0.854 with sigma of 0.02
 O2-H2A = O2-H2B
 0.854 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C2(H2C,H2D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.666667 0.333333 0.08151(2) 0.0163(2) Uani 1 3 d S T P . .
Si1 Si 0.666667 0.333333 -0.04064(3) 0.0135(3) Uani 1 3 d S T P . .
Si2 Si 0.666667 0.333333 0.20712(3) 0.0194(3) Uani 1 3 d S T P . .
O1 O 0.7277(4) 0.1869(4) 0.11468(6) 0.0407(7) Uani 1 1 d D . . . .
O2 O 0.8717(2) 0.3751(3) 0.04826(5) 0.0265(5) Uani 1 1 d D . . . .
F2 F 0.8215(2) 0.4700(2) -0.01554(4) 0.0233(4) Uani 1 1 d . . . . .
F3 F 0.6469(3) 0.1776(2) 0.18212(4) 0.0335(4) Uani 1 1 d . . . . .
F4 F 0.5126(2) 0.1990(2) 0.23297(4) 0.0325(4) Uani 1 1 d . . . . .
F1 F 0.6826(2) 0.4860(2) -0.06654(4) 0.0252(4) Uani 1 1 d . . . . .
N1 N 1.000000 1.000000 0.03210(9) 0.0234(8) Uani 1 3 d S T P . .
H1 H 1.000006 0.999999 0.057663 0.028 Uiso 1 3 calc RS T P . .
C1 C 0.8523(4) 1.0044(5) 0.01971(7) 0.0393(8) Uani 1 1 d . . . . .
H1C H 0.857111 1.105903 0.027345 0.047 Uiso 1 1 calc R . . . .
H1D H 0.752942 0.911618 0.029289 0.047 Uiso 1 1 calc R . . . .
C2 C 0.1785(5) 0.5252(5) 0.14709(8) 0.0553(11) Uani 1 1 d . . . . .
H2C H 0.160167 0.424378 0.135814 0.066 Uiso 1 1 calc R . . . .
H2D H 0.085922 0.541309 0.141646 0.066 Uiso 1 1 calc R . . . .
N2 N 0.333333 0.666667 0.13456(9) 0.0246(8) Uani 1 3 d S T P . .
H2 H 0.333337 0.666670 0.108992 0.030 Uiso 1 3 calc RS T P . .
H1A H 0.808(5) 0.172(6) 0.1107(10) 0.053(12) Uiso 1 1 d D . . . .
H1B H 0.729(7) 0.186(8) 0.1364(6) 0.09(2) Uiso 1 1 d D . . . .
H2A H 0.970(3) 0.430(4) 0.0557(8) 0.029(9) Uiso 1 1 d D . . . .
H2B H 0.867(5) 0.409(5) 0.0282(6) 0.034(9) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.141(2) . ?
Mn1 O1 2.141(2) 2_655 ?
Mn1 O1 2.141(2) 3_665 ?
Mn1 O2 2.166(2) 3_665 ?
Mn1 O2 2.166(2) . ?
Mn1 O2 2.166(2) 2_655 ?
Si1 F2 1.6723(17) 3_665 ?
Si1 F2 1.6723(17) 2_655 ?
Si1 F2 1.6723(17) . ?
Si1 F1 1.6811(17) . ?
Si1 F1 1.6812(17) 3_665 ?
Si1 F1 1.6812(17) 2_655 ?
Si2 F3 1.671(2) 2_655 ?
Si2 F3 1.6715(19) . ?
Si2 F3 1.6715(19) 3_665 ?
Si2 F4 1.6788(19) 2_655 ?
Si2 F4 1.6788(19) . ?
Si2 F4 1.6788(19) 3_665 ?
N1 C1 1.478(3) 2_765 ?
N1 C1 1.478(3) . ?
N1 C1 1.478(3) 3_675 ?
C1 C1 1.513(6) 4_675 ?
C2 C2 1.516(7) 12_455 ?
C2 N2 1.468(4) . ?

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 Mn1 O1 88.33(9) . 2_655 ?
O1 Mn1 O1 88.33(9) . 3_665 ?
O1 Mn1 O1 88.33(9) 2_655 3_665 ?
O1 Mn1 O2 88.37(9) . . ?
O1 Mn1 O2 88.37(9) 2_655 2_655 ?
O1 Mn1 O2 175.53(10) 3_665 . ?
O1 Mn1 O2 94.59(10) 2_655 . ?
O1 Mn1 O2 94.59(10) . 3_665 ?
O1 Mn1 O2 175.52(10) . 2_655 ?
O1 Mn1 O2 175.52(10) 2_655 3_665 ?
O1 Mn1 O2 88.37(9) 3_665 3_665 ?
O1 Mn1 O2 94.59(10) 3_665 2_655 ?
O2 Mn1 O2 88.89(8) 3_665 2_655 ?
O2 Mn1 O2 88.89(8) 3_665 . ?
O2 Mn1 O2 88.89(8) . 2_655 ?
F2 Si1 F2 90.20(9) 3_665 . ?
F2 Si1 F2 90.20(9) 3_665 2_655 ?
F2 Si1 F2 90.20(9) 2_655 . ?
F2 Si1 F1 178.77(10) . 2_655 ?
F2 Si1 F1 178.77(10) 2_655 3_665 ?
F2 Si1 F1 90.18(8) 3_665 2_655 ?
F2 Si1 F1 90.17(8) 2_655 . ?
F2 Si1 F1 90.18(8) . 3_665 ?
F2 Si1 F1 90.97(9) . . ?
F2 Si1 F1 90.97(9) 3_665 3_665 ?
F2 Si1 F1 178.77(10) 3_665 . ?
F2 Si1 F1 90.97(9) 2_655 2_655 ?
F1 Si1 F1 88.65(9) . 3_665 ?
F1 Si1 F1 88.65(9) . 2_655 ?
F1 Si1 F1 88.65(9) 3_665 2_655 ?
F3 Si2 F3 90.40(10) 2_655 . ?
F3 Si2 F3 90.40(10) 2_655 3_665 ?
F3 Si2 F3 90.40(10) . 3_665 ?
F3 Si2 F4 178.79(11) . 3_665 ?
F3 Si2 F4 90.42(9) 3_665 . ?
F3 Si2 F4 90.49(10) . . ?
F3 Si2 F4 90.42(9) . 2_655 ?
F3 Si2 F4 90.42(9) 2_655 3_665 ?
F3 Si2 F4 178.79(11) 2_655 . ?
F3 Si2 F4 90.48(10) 3_665 3_665 ?
F3 Si2 F4 90.49(10) 2_655 2_655 ?
F3 Si2 F4 178.79(11) 3_665 2_655 ?
F4 Si2 F4 88.69(10) 2_655 3_665 ?
F4 Si2 F4 88.69(10) . 3_665 ?
F4 Si2 F4 88.69(10) 2_655 . ?
C1 N1 C1 110.19(16) 2_765 . ?
C1 N1 C1 110.19(16) . 3_675 ?
C1 N1 C1 110.19(16) 2_765 3_675 ?
N1 C1 C1 108.65(17) . 4_675 ?
N2 C2 C2 108.27(19) . 12_455 ?
C2 N2 C2 109.82(17) 3_565 2_665 ?
C2 N2 C2 109.82(17) . 2_665 ?
C2 N2 C2 109.82(17) 3_565 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 F4 0.98 2.12 2.947(4) 140.4 11_665 yes
N1 H1 F4 0.98 2.12 2.947(4) 140.4 12 yes
N1 H1 F4 0.98 2.12 2.947(4) 140.4 10_565 yes
N2 H2 F1 0.98 2.12 2.939(3) 140.2 6 yes
N2 H2 F1 0.98 2.12 2.939(3) 140.2 5_665 yes
N2 H2 F1 0.98 2.12 2.939(3) 140.2 4_565 yes
O1 H1A F4 0.85(2) 1.85(2) 2.693(3) 178(4) 10 yes
O1 H1B F3 0.83(2) 1.90(3) 2.682(3) 156(5) . yes
O2 H2A F1 0.85(2) 1.90(2) 2.726(3) 166(3) 4_665 yes
O2 H2B F2 0.84(2) 1.89(2) 2.721(3) 171(4) . yes

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(4)
2 0.42(4)

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2336883'
loop_
_audit_author_name
_audit_author_address
'Shiqing Yin'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(Cu1 H12 O6), 2(F6 Si1), 1(C6 H14 N2)'
_chemical_formula_sum            'C6 H26 Cu F12 N2 O6 Si2'
_chemical_formula_weight         569.99
_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 0.0148 0.0070 '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 -2.9170 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 '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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   9.3490(9)
_cell_length_b                   9.3490(9)
_cell_length_c                   38.422(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2908.3(7)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.94
_cell_measurement_theta_min      5.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.730
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1491 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.3429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            7723
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.945
_diffrn_reflns_theta_min         5.158
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                615
_reflns_number_total             662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       CHNClCdI
_computing_data_collection       ?
_computing_data_reduction        CHNClCdI
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         662
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1076P)²+5.8809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N1-C1 = N1-C1'
 1.48 with sigma of 0.02
3. Others
 Fixed Sof: F2(0.88) F1(0.88) C1'(0.5) H1'A(0.5) H1'B(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) F1'(0.12) F2'(0.12)
4.a Rotating group:
 O1(H1C,H1D)
4.b Ternary CH refined with riding coordinates:
 N1(H1)
4.c Secondary CH2 refined with riding coordinates:
 C1'(H1'A,H1'B), C1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cu1 Cu 0.666667 0.333333 0.833333 0.0382(5) Uani 1 6 d S T P . .
Si1 Si 0.666667 0.333333 0.70975(4) 0.0530(6) Uani 1 3 d S T P . .
F2 F 0.6473(4) 0.4683(4) 0.68379(7) 0.0703(9) Uani 0.88 1 d . . . A 1
F1 F 0.5119(4) 0.3156(4) 0.73487(7) 0.0761(10) Uani 0.88 1 d . . . A 1
O1 O 0.5251(5) 0.3915(5) 0.80238(8) 0.0806(9) Uani 1 1 d . . . . .
H1C H 0.430099 0.360228 0.812068 0.121 Uiso 1 1 d GR . . . .
H1D H 0.499271 0.333784 0.783388 0.121 Uiso 1 1 d GR . . . .
N1 N 0.666667 0.333333 0.61540(14) 0.0506(14) Uani 1 3 d DS T P . .
H1 H 0.666669 0.333333 0.640908 0.061 Uiso 1 3 calc RS T P B 1
C1' C 0.5007(14) 0.3040(19) 0.6031(4) 0.068(3) Uani 0.5 1 d D . . C 2
H1'A H 0.465262 0.368091 0.616718 0.082 Uiso 0.5 1 calc R . . C 2
H1'B H 0.417701 0.188029 0.604851 0.082 Uiso 0.5 1 calc R . . C 2
C1 C 0.5448(17) 0.3796(17) 0.6028(4) 0.064(3) Uani 0.5 1 d D . . C 1
H1A H 0.593529 0.498384 0.600656 0.077 Uiso 0.5 1 calc R . . C 1
H1B H 0.448617 0.336468 0.617784 0.077 Uiso 0.5 1 calc R . . C 1
F1' F 0.532(2) 0.184(2) 0.7356(4) 0.061(5) Uani 0.12 1 d . . . A 2
F2' F 0.524(3) 0.328(4) 0.6838(5) 0.078(7) Uani 0.12 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.045(3) 2_655 ?
Cu1 O1 2.046(3) . ?
Cu1 O1 2.045(3) 31_656 ?
Cu1 O1 2.045(4) 3_665 ?
Cu1 O1 2.045(3) 32_556 ?
Cu1 O1 2.045(4) 33_546 ?
Si1 F2 1.687(3) 2_655 ?
Si1 F2 1.687(3) 3_665 ?
Si1 F2 1.687(3) . ?
Si1 F1 1.677(3) 3_665 ?
Si1 F1 1.677(3) 2_655 ?
Si1 F1 1.677(3) . ?
Si1 F1' 1.665(16) 2_655 ?
Si1 F1' 1.665(16) . ?
Si1 F1' 1.665(16) 3_665 ?
Si1 F2' 1.643(16) . ?
Si1 F2' 1.643(16) 2_655 ?
Si1 F2' 1.643(17) 3_665 ?
N1 C1' 1.511(12) . ?
N1 C1' 1.511(12) 2_655 ?
N1 C1' 1.511(12) 3_665 ?
N1 C1 1.488(12) . ?
N1 C1 1.488(12) 3_665 ?
N1 C1 1.488(12) 2_655 ?
C1' C1' 1.59(3) 17 ?
C1 C1 1.67(3) 17 ?

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 Cu1 O1 89.59(13) 2_655 3_665 ?
O1 Cu1 O1 89.59(13) 32_556 31_656 ?
O1 Cu1 O1 90.41(13) 32_556 . ?
O1 Cu1 O1 180.0 2_655 32_556 ?
O1 Cu1 O1 89.59(13) 2_655 . ?
O1 Cu1 O1 90.41(14) 3_665 32_556 ?
O1 Cu1 O1 90.41(13) 3_665 31_656 ?
O1 Cu1 O1 90.41(13) 2_655 33_546 ?
O1 Cu1 O1 89.59(13) 33_546 31_656 ?
O1 Cu1 O1 180.00(18) 3_665 33_546 ?
O1 Cu1 O1 89.59(13) 3_665 . ?
O1 Cu1 O1 89.60(13) 32_556 33_546 ?
O1 Cu1 O1 90.41(13) 33_546 . ?
O1 Cu1 O1 90.41(13) 2_655 31_656 ?
O1 Cu1 O1 180.0 31_656 . ?
F2 Si1 F2 88.62(16) 3_665 . ?
F2 Si1 F2 88.63(16) 3_665 2_655 ?
F2 Si1 F2 88.62(16) 2_655 . ?
F1 Si1 F2 90.25(16) 2_655 2_655 ?
F1 Si1 F2 178.80(17) 2_655 . ?
F1 Si1 F2 178.81(17) . 3_665 ?
F1 Si1 F2 90.25(16) . . ?
F1 Si1 F2 90.94(17) 3_665 . ?
F1 Si1 F2 90.94(16) 2_655 3_665 ?
F1 Si1 F2 90.25(16) 3_665 3_665 ?
F1 Si1 F2 90.94(17) . 2_655 ?
F1 Si1 F2 178.81(17) 3_665 2_655 ?
F1 Si1 F1 90.17(17) 2_655 . ?
F1 Si1 F1 90.17(16) 3_665 . ?
F1 Si1 F1 90.17(16) 2_655 3_665 ?
F1' Si1 F2 72.9(6) . 2_655 ?
F1' Si1 F2 131.4(8) 2_655 2_655 ?
F1' Si1 F2 133.8(8) 3_665 2_655 ?
F1' Si1 F1 108.2(6) 3_665 2_655 ?
F1' Si1 F1 48.6(8) . 2_655 ?
F1' Si1 F1 47.0(8) 2_655 2_655 ?
F1' Si1 F1' 88.0(9) . 2_655 ?
F2' Si1 F2 43.7(10) 2_655 2_655 ?
F2' Si1 F2 50.7(10) . 2_655 ?
F2' Si1 F2 106.3(8) 3_665 2_655 ?
F2' Si1 F1 129.3(10) 3_665 2_655 ?
F2' Si1 F1 72.6(7) 2_655 2_655 ?
F2' Si1 F1 135.5(11) . 2_655 ?
F2' Si1 F1' 177.5(13) 3_665 . ?
F2' Si1 F1' 94.3(12) . . ?
F2' Si1 F1' 90.9(12) 2_655 . ?
F2' Si1 F1' 90.9(11) 3_665 2_655 ?
F2' Si1 F1' 94.2(12) 2_655 2_655 ?
F2' Si1 F1' 177.5(13) . 2_655 ?
F2' Si1 F2' 87.0(11) 2_655 . ?
F2' Si1 F2' 87.0(11) 3_665 . ?
F2' Si1 F2' 87.0(11) 2_655 3_665 ?
C1' N1 C1' 110.7(6) 2_655 . ?
C1 N1 C1' 129.3(6) 2_655 3_665 ?
C1 N1 C1' 88.7(5) . 3_665 ?
C1 N1 C1' 23.7(5) 3_665 3_665 ?
C1 N1 C1' 23.7(5) 2_655 2_655 ?
C1 N1 C1' 129.3(6) . 2_655 ?
C1 N1 C1' 88.7(5) 3_665 2_655 ?
C1 N1 C1 109.9(5) 2_655 3_665 ?
C1 N1 C1 109.9(6) 3_665 . ?
C1 N1 C1 109.9(5) 2_655 . ?
N1 C1' C1' 104.6(7) . 17 ?
N1 C1 C1 100.3(6) . 17 ?

_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
_audit_block_doi                 10.5517/ccdc.csd.cc2fpk90
_database_code_depnum_ccdc_archive 'CCDC 2255042'
loop_
_audit_author_name
_audit_author_address
'Shiqing Yin'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(H12 Mn1 O6), 2(F6 Si1), 1(C6 H14 N2)'
_chemical_formula_sum            'C6 H26 F12 Mn N2 O6 Si2'
_chemical_formula_weight         561.40
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   9.4572(13)
_cell_length_b                   9.4572(13)
_cell_length_c                   38.660(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2994.5(10)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            7670
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_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                597
_reflns_number_total             649
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.174
_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)+(0.1018P)²+3.5051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: F1(0.88) F2(0.88) F2'(0.12) F1'(0.12)
3.a Rotating group:
 O1(H1C,H1D)
3.b Ternary CH refined with riding coordinates:
 N1(H1)
3.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Mn1 Mn 0.666667 0.333333 0.833333 0.0251(4) Uani 1 6 d S T P . .
Si1 Si 0.666667 0.333333 0.70886(3) 0.0250(5) Uani 1 3 d S T P . .
F1 F 0.5138(2) 0.3166(3) 0.73363(5) 0.0428(6) Uani 0.88 1 d . . . A 1
F2 F 0.6487(3) 0.4670(3) 0.68290(5) 0.0416(6) Uani 0.88 1 d . . . A 1
N1 N 0.666667 0.333333 0.61499(11) 0.0373(11) Uani 1 3 d S T P . .
H1 H 0.666665 0.333332 0.640336 0.045 Uiso 1 3 calc RS T P . .
F2' F 0.521(2) 0.325(2) 0.6837(4) 0.051(4) Uani 0.12 1 d . . . A 2
F1' F 0.5301(18) 0.184(2) 0.7348(4) 0.046(4) Uani 0.12 1 d . . . A 2
C1 C 0.8191(5) 0.4741(6) 0.60270(10) 0.0734(15) Uani 1 1 d . . . . .
H1A H 0.911180 0.460273 0.608527 0.088 Uiso 1 1 calc R . . . .
H1B H 0.834840 0.573357 0.613618 0.088 Uiso 1 1 calc R . . . .
O1 O 0.7450(4) 0.5419(3) 0.86635(7) 0.0692(10) Uani 1 1 d . . . . .
H1C H 0.713352 0.509794 0.887023 0.104 Uiso 1 1 d GR . . . .
H1D H 0.695595 0.593243 0.860721 0.104 Uiso 1 1 d 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
Mn1 O1 2.146(3) 31_656 ?
Mn1 O1 2.146(3) . ?
Mn1 O1 2.146(3) 2_655 ?
Mn1 O1 2.146(3) 32_556 ?
Mn1 O1 2.146(3) 33_546 ?
Mn1 O1 2.146(3) 3_665 ?
Si1 F1 1.674(2) 2_655 ?
Si1 F1 1.674(2) . ?
Si1 F1 1.674(2) 3_665 ?
Si1 F2 1.688(2) 2_655 ?
Si1 F2 1.688(2) . ?
Si1 F2 1.688(2) 3_665 ?
Si1 F2' 1.655(14) 3_665 ?
Si1 F2' 1.655(13) 2_655 ?
Si1 F2' 1.655(13) . ?
Si1 F1' 1.686(14) 2_655 ?
Si1 F1' 1.686(14) . ?
Si1 F1' 1.686(14) 3_665 ?
N1 C1 1.469(4) . ?
N1 C1 1.469(4) 2_655 ?
N1 C1 1.469(4) 3_665 ?
C1 C1 1.510(8) 16_545 ?

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 Mn1 O1 88.24(10) 31_656 32_556 ?
O1 Mn1 O1 91.75(10) 33_546 2_655 ?
O1 Mn1 O1 91.75(10) 33_546 . ?
O1 Mn1 O1 88.25(10) 31_656 33_546 ?
O1 Mn1 O1 180.0 31_656 . ?
O1 Mn1 O1 88.25(10) 32_556 33_546 ?
O1 Mn1 O1 180.0(2) 32_556 2_655 ?
O1 Mn1 O1 91.75(10) 31_656 3_665 ?
O1 Mn1 O1 88.25(10) 3_665 2_655 ?
O1 Mn1 O1 91.75(10) 32_556 3_665 ?
O1 Mn1 O1 91.76(10) 32_556 . ?
O1 Mn1 O1 180.00(17) 33_546 3_665 ?
O1 Mn1 O1 88.25(10) 3_665 . ?
O1 Mn1 O1 91.75(10) 31_656 2_655 ?
O1 Mn1 O1 88.25(10) 2_655 . ?
F1 Si1 F1 90.55(12) 2_655 3_665 ?
F1 Si1 F1 90.54(12) 2_655 . ?
F1 Si1 F1 90.54(12) 3_665 . ?
F1 Si1 F2 90.30(10) 2_655 2_655 ?
F1 Si1 F2 90.87(11) 3_665 . ?
F1 Si1 F2 90.88(11) . 2_655 ?
F1 Si1 F2 178.34(13) 3_665 2_655 ?
F1 Si1 F2 90.30(10) . . ?
F1 Si1 F2 178.34(12) 2_655 . ?
F1 Si1 F2 90.30(10) 3_665 3_665 ?
F1 Si1 F2 178.34(12) . 3_665 ?
F1 Si1 F2 90.87(11) 2_655 3_665 ?
F1 Si1 F1' 49.0(6) . 3_665 ?
F1 Si1 F1' 108.6(6) 2_655 3_665 ?
F1 Si1 F1' 108.6(6) . 2_655 ?
F1 Si1 F1' 46.9(6) 2_655 2_655 ?
F1 Si1 F1' 49.0(6) 3_665 2_655 ?
F1 Si1 F1' 46.9(6) 3_665 3_665 ?
F2 Si1 F2 88.26(11) 2_655 . ?
F2 Si1 F2 88.26(11) 3_665 . ?
F2 Si1 F2 88.26(11) 3_665 2_655 ?
F2' Si1 F1 71.0(6) 2_655 2_655 ?
F2' Si1 F1 129.8(6) 3_665 2_655 ?
F2' Si1 F1 134.0(7) . 2_655 ?
F2' Si1 F2 107.4(6) 3_665 2_655 ?
F2' Si1 F2 50.0(6) . 2_655 ?
F2' Si1 F2 45.1(7) 2_655 2_655 ?
F2' Si1 F2' 88.9(8) . 2_655 ?
F2' Si1 F1' 178.8(8) 3_665 . ?
F2' Si1 F1' 90.7(8) 2_655 . ?
F2' Si1 F1' 178.8(8) . 2_655 ?
F2' Si1 F1' 92.2(9) 2_655 2_655 ?
F2' Si1 F1' 90.7(8) 3_665 2_655 ?
F2' Si1 F1' 92.2(9) . . ?
F1' Si1 F2 131.2(6) 2_655 2_655 ?
F1' Si1 F2 134.0(6) 3_665 2_655 ?
F1' Si1 F2 73.0(6) . 2_655 ?
F1' Si1 F1' 88.2(8) 2_655 . ?
C1 N1 C1 110.1(2) . 2_655 ?
C1 N1 C1 110.1(2) 3_665 . ?
C1 N1 C1 110.1(2) 3_665 2_655 ?
N1 C1 C1 108.2(2) . 16_545 ?

_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_0641_auto
_database_code_depnum_ccdc_archive 'CCDC 2336882'
loop_
_audit_author_name
_audit_author_address
'Shiqing Yin'
;Yunnan Normal University
China
;
_audit_update_record             
;
2024-03-01 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu H12 O6, 2(F6 Si), C6 H14 N2'
_chemical_formula_sum            'C6 H26 Cu F12 N2 O6 Si2'
_chemical_formula_weight         570.01
_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'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9780(2)
_cell_length_b                   27.7885(3)
_cell_length_c                   38.1976(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.2640(10)
_cell_angle_gamma                90
_cell_volume                     16959.7(4)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    97738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.8870
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10404
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            182419
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_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                16125
_reflns_number_total             18505
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         18505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.229
_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)+(0.0103P)²+84.8357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7C,H7D), C8(H8C,H8D), C9(H9C,H9D), C10(H10C,H10D), C11(H11C,H11D),
 C12(H12C,H12D), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25C,H25D),
 C26(H26C,H26D), C27(H27C,H27D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cu1 Cu 0.500000 0.000000 0.500000 0.00948(9) Uani 1 2 d S T P . .
O1 O 0.40413(13) 0.01937(7) 0.46940(5) 0.0131(4) Uani 1 1 d . . . . .
O2 O 0.58712(14) 0.04741(8) 0.46945(6) 0.0178(4) Uani 1 1 d . . . . .
O3 O 0.47317(13) 0.05435(8) 0.53099(6) 0.0159(4) Uani 1 1 d . . . . .
Cu2 Cu 0.83123(2) -0.00500(2) 0.17214(2) 0.00848(7) Uani 1 1 d . . . . .
O4 O 0.92894(13) -0.02422(8) 0.20270(5) 0.0133(4) Uani 1 1 d . . . . .
O5 O 0.75314(13) -0.03986(8) 0.20343(6) 0.0119(4) Uani 1 1 d . . . . .
O6 O 0.85050(14) -0.07177(8) 0.13957(6) 0.0162(4) Uani 1 1 d . . . . .
O7 O 0.73389(13) 0.01282(8) 0.14203(6) 0.0154(4) Uani 1 1 d . . . . .
O8 O 0.90699(12) 0.03152(8) 0.14099(6) 0.0136(4) Uani 1 1 d . . . . .
O9 O 0.81985(13) 0.06245(8) 0.20441(6) 0.0149(4) Uani 1 1 d . . . . .
Cu3 Cu 0.67343(2) 0.16953(2) 0.33001(2) 0.00849(7) Uani 1 1 d . . . . .
Si5 Si 0.66700(4) 0.16686(3) 0.20886(2) 0.00928(14) Uani 1 1 d . . . . .
F25 F 0.74737(10) 0.14851(6) 0.18342(4) 0.0156(3) Uani 1 1 d . . . . .
F26 F 0.65395(10) 0.21469(6) 0.18195(4) 0.0152(3) Uani 1 1 d . . . . .
F27 F 0.73352(10) 0.19932(6) 0.23410(4) 0.0136(3) Uani 1 1 d . . . . .
F28 F 0.58646(10) 0.18492(6) 0.23376(4) 0.0142(3) Uani 1 1 d . . . . .
F29 F 0.68160(10) 0.11876(6) 0.23530(4) 0.0137(3) Uani 1 1 d . . . . .
F30 F 0.60060(10) 0.13489(6) 0.18312(4) 0.0159(3) Uani 1 1 d . . . . .
O10 O 0.65564(13) 0.11395(7) 0.36126(6) 0.0138(4) Uani 1 1 d . . . . .
O11 O 0.59974(14) 0.21034(8) 0.36050(6) 0.0190(4) Uani 1 1 d . . . . .
O12 O 0.78367(14) 0.19230(8) 0.36204(6) 0.0176(4) Uani 1 1 d . . . . .
O13 O 0.68716(13) 0.22584(7) 0.29836(5) 0.0119(4) Uani 1 1 d . . . . .
O14 O 0.75184(14) 0.12968(8) 0.29939(6) 0.0153(4) Uani 1 1 d . . . . .
O15 O 0.56676(14) 0.14216(8) 0.29790(6) 0.0166(4) Uani 1 1 d . . . . .
Cu4 Cu 0.48651(2) 0.33705(2) 0.49992(2) 0.00866(7) Uani 1 1 d . . . . .
O16 O 0.41187(12) 0.29804(8) 0.53053(5) 0.0126(4) Uani 1 1 d . . . . .
O17 O 0.58470(14) 0.32185(8) 0.52967(6) 0.0165(4) Uani 1 1 d . . . . .
O18 O 0.46507(14) 0.40355(8) 0.53133(6) 0.0175(4) Uani 1 1 d . . . . .
O19 O 0.38726(13) 0.35303(8) 0.47025(6) 0.0137(4) Uani 1 1 d . . . . .
O20 O 0.55945(13) 0.37458(8) 0.46879(6) 0.0161(4) Uani 1 1 d . . . . .
O21 O 0.51161(14) 0.27010(8) 0.46880(6) 0.0153(4) Uani 1 1 d . . . . .
Cu5 Cu 0.84026(2) 0.33436(2) 0.17015(2) 0.00834(7) Uani 1 1 d . . . . .
O22 O 0.93175(12) 0.31259(7) 0.20162(5) 0.0116(4) Uani 1 1 d . . . . .
O23 O 0.74466(13) 0.29564(8) 0.20219(5) 0.0154(4) Uani 1 1 d . . . . .
O24 O 0.86207(14) 0.27643(8) 0.13994(6) 0.0179(4) Uani 1 1 d . . . . .
O25 O 0.82150(13) 0.39355(8) 0.20073(5) 0.0148(4) Uani 1 1 d . . . . .
O26 O 0.93052(14) 0.37665(8) 0.13818(6) 0.0169(4) Uani 1 1 d . . . . .
O27 O 0.74735(13) 0.35434(7) 0.13919(6) 0.0133(4) Uani 1 1 d . . . . .
Si1 Si 0.50888(5) 0.00784(3) 0.37628(2) 0.01047(14) Uani 1 1 d . . . . .
F1 F 0.49369(10) -0.04070(6) 0.40224(4) 0.0163(3) Uani 1 1 d . . . . .
F2 F 0.44340(10) 0.03989(6) 0.40195(4) 0.0165(3) Uani 1 1 d . . . . .
F3 F 0.59172(10) 0.02476(6) 0.40092(4) 0.0174(3) Uani 1 1 d . . . . .
F4 F 0.57210(10) -0.02494(6) 0.35031(4) 0.0156(3) Uani 1 1 d . . . . .
F5 F 0.42706(10) -0.00943(6) 0.35050(4) 0.0162(3) Uani 1 1 d . . . . .
F6 F 0.52296(10) 0.05605(6) 0.35016(4) 0.0164(3) Uani 1 1 d . . . . .
Si2 Si 0.83389(4) -0.00116(3) 0.29274(2) 0.00997(14) Uani 1 1 d . . . . .
F7 F 0.82215(10) -0.05052(6) 0.26734(4) 0.0137(3) Uani 1 1 d . . . . .
F8 F 0.90597(10) -0.02929(6) 0.31800(4) 0.0162(3) Uani 1 1 d . . . . .
F9 F 0.91141(10) 0.01834(6) 0.26641(4) 0.0138(3) Uani 1 1 d . . . . .
F10 F 0.84299(10) 0.04812(6) 0.31869(4) 0.0165(3) Uani 1 1 d . . . . .
F11 F 0.75788(10) -0.02209(6) 0.31962(4) 0.0160(3) Uani 1 1 d . . . . .
F12 F 0.76299(10) 0.02826(6) 0.26802(4) 0.0137(3) Uani 1 1 d . . . . .
Si3 Si 0.67863(4) 0.17485(3) 0.45557(2) 0.00976(14) Uani 1 1 d . . . . .
F13 F 0.66604(10) 0.22296(6) 0.48176(4) 0.0157(3) Uani 1 1 d . . . . .
F14 F 0.75452(10) 0.15359(6) 0.48265(4) 0.0152(3) Uani 1 1 d . . . . .
F15 F 0.60712(10) 0.14515(6) 0.48019(4) 0.0150(3) Uani 1 1 d . . . . .
F16 F 0.75106(10) 0.20417(6) 0.43184(4) 0.0161(3) Uani 1 1 d . . . . .
F17 F 0.60181(10) 0.19522(6) 0.42887(4) 0.0158(3) Uani 1 1 d . . . . .
F18 F 0.68913(10) 0.12589(6) 0.42956(4) 0.0153(3) Uani 1 1 d . . . . .
Si4 Si 1.01152(5) 0.15728(3) 0.37638(2) 0.01085(14) Uani 1 1 d . . . . .
F19 F 0.99669(11) 0.10719(6) 0.40031(4) 0.0172(3) Uani 1 1 d . . . . .
F20 F 1.09341(10) 0.17345(6) 0.40193(4) 0.0174(3) Uani 1 1 d . . . . .
F21 F 1.07603(10) 0.12677(6) 0.34943(4) 0.0167(3) Uani 1 1 d . . . . .
F22 F 1.02500(11) 0.20705(6) 0.35115(4) 0.0171(3) Uani 1 1 d . . . . .
F23 F 0.92952(10) 0.14246(6) 0.35031(4) 0.0163(3) Uani 1 1 d . . . . .
F24 F 0.94674(10) 0.18840(6) 0.40287(4) 0.0168(3) Uani 1 1 d . . . . .
Si6 Si 0.68026(4) 0.48981(3) 0.45333(2) 0.00948(14) Uani 1 1 d . . . . .
F31 F 0.67591(10) 0.54091(6) 0.47767(4) 0.0143(3) Uani 1 1 d . . . . .
F32 F 0.75189(10) 0.51529(6) 0.42684(4) 0.0160(3) Uani 1 1 d . . . . .
F33 F 0.75765(10) 0.47004(6) 0.47985(4) 0.0146(3) Uani 1 1 d . . . . .
F34 F 0.68373(10) 0.43832(6) 0.43039(4) 0.0156(3) Uani 1 1 d . . . . .
F35 F 0.60823(10) 0.46539(6) 0.48075(4) 0.0143(3) Uani 1 1 d . . . . .
F36 F 0.60285(10) 0.51047(6) 0.42726(4) 0.0152(3) Uani 1 1 d . . . . .
Si7 Si 0.48323(4) 0.33157(3) 0.37634(2) 0.01000(14) Uani 1 1 d . . . . .
F37 F 0.41616(10) 0.36264(6) 0.40203(4) 0.0164(3) Uani 1 1 d . . . . .
F38 F 0.46781(10) 0.28149(6) 0.40006(4) 0.0176(3) Uani 1 1 d . . . . .
F39 F 0.40371(10) 0.31607(6) 0.34937(4) 0.0159(3) Uani 1 1 d . . . . .
F40 F 0.55074(10) 0.30133(6) 0.34980(4) 0.0162(3) Uani 1 1 d . . . . .
F41 F 0.49970(10) 0.38094(6) 0.35164(4) 0.0161(3) Uani 1 1 d . . . . .
F42 F 0.56382(10) 0.34723(6) 0.40270(4) 0.0161(3) Uani 1 1 d . . . . .
Si8 Si 0.83444(4) 0.33335(3) 0.29048(2) 0.00876(14) Uani 1 1 d . . . . .
F43 F 0.84205(10) 0.38297(6) 0.31612(4) 0.0132(3) Uani 1 1 d . . . . .
F44 F 0.76597(9) 0.36265(6) 0.26444(4) 0.0119(3) Uani 1 1 d . . . . .
F45 F 0.91461(9) 0.35257(6) 0.26534(4) 0.0121(3) Uani 1 1 d . . . . .
F46 F 0.82530(10) 0.28373(6) 0.26568(4) 0.0124(3) Uani 1 1 d . . . . .
F47 F 0.90453(9) 0.30532(6) 0.31735(4) 0.0125(3) Uani 1 1 d . . . . .
F48 F 0.75589(9) 0.31293(6) 0.31636(4) 0.0129(3) Uani 1 1 d . . . . .
Si9 Si 0.84586(4) 0.33109(3) 0.04504(2) 0.00828(13) Uani 1 1 d . . . . .
F49 F 0.76421(10) 0.31172(6) 0.02025(4) 0.0139(3) Uani 1 1 d . . . . .
F50 F 0.91095(10) 0.29989(6) 0.01881(4) 0.0140(3) Uani 1 1 d . . . . .
F51 F 0.83679(10) 0.28273(6) 0.07135(4) 0.0147(3) Uani 1 1 d . . . . .
F52 F 0.92766(10) 0.35136(6) 0.06872(4) 0.0145(3) Uani 1 1 d . . . . .
F53 F 0.85400(10) 0.37931(6) 0.01778(4) 0.0135(3) Uani 1 1 d . . . . .
F54 F 0.77937(10) 0.36206(6) 0.07069(4) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.83685(14) -0.00016(9) 0.45263(6) 0.0133(5) Uani 1 1 d . . . . .
H1 H 0.838534 -0.000166 0.478804 0.016 Uiso 1 1 calc R . . . .
N2 N 0.83268(15) -0.00033(9) 0.38766(6) 0.0163(5) Uani 1 1 d . . . . .
H2 H 0.830990 -0.000398 0.361486 0.020 Uiso 1 1 calc R . . . .
C1 C 0.76268(18) -0.02894(11) 0.44051(8) 0.0195(6) Uani 1 1 d . . . . .
H1A H 0.710195 -0.011494 0.445773 0.023 Uiso 1 1 calc R . . . .
H1B H 0.761326 -0.060396 0.452663 0.023 Uiso 1 1 calc R . . . .
C2 C 0.91619(18) -0.02203(11) 0.43909(8) 0.0182(6) Uani 1 1 d . . . . .
H2A H 0.917112 -0.057011 0.443983 0.022 Uiso 1 1 calc R . . . .
H2B H 0.965261 -0.007073 0.450675 0.022 Uiso 1 1 calc R . . . .
C3 C 0.8291(2) 0.05057(10) 0.43996(8) 0.0182(6) Uani 1 1 d . . . . .
H3A H 0.881953 0.068248 0.444285 0.022 Uiso 1 1 calc R . . . .
H3B H 0.783455 0.067249 0.452508 0.022 Uiso 1 1 calc R . . . .
C4 C 0.77107(19) -0.03638(11) 0.40111(8) 0.0213(6) Uani 1 1 d . . . . .
H4A H 0.790894 -0.069431 0.396158 0.026 Uiso 1 1 calc R . . . .
H4B H 0.716140 -0.031843 0.389474 0.026 Uiso 1 1 calc R . . . .
C5 C 0.91915(18) -0.01313(12) 0.39968(8) 0.0210(6) Uani 1 1 d . . . . .
H5A H 0.958334 0.013472 0.394416 0.025 Uiso 1 1 calc R . . . .
H5B H 0.938744 -0.042416 0.387444 0.025 Uiso 1 1 calc R . . . .
C6 C 0.8100(2) 0.04896(11) 0.40067(8) 0.0197(6) Uani 1 1 d . . . . .
H6A H 0.749857 0.055354 0.396413 0.024 Uiso 1 1 calc R . . . .
H6B H 0.843098 0.073713 0.388250 0.024 Uiso 1 1 calc R . . . .
N3 N 0.49637(14) 0.00128(9) 0.28240(6) 0.0139(5) Uani 1 1 d . . . . .
H3 H 0.493227 0.001306 0.308542 0.017 Uiso 1 1 calc R . . . .
C7 C 0.57658(18) 0.02442(12) 0.27156(8) 0.0205(6) Uani 1 1 d . . . . .
H7C H 0.624660 0.004770 0.279575 0.025 Uiso 1 1 calc R . . . .
H7D H 0.581397 0.056790 0.282211 0.025 Uiso 1 1 calc R . . . .
C8 C 0.4936(2) -0.04975(11) 0.26963(8) 0.0226(7) Uani 1 1 d . . . . .
H8C H 0.438864 -0.064403 0.275349 0.027 Uiso 1 1 calc R . . . .
H8D H 0.538130 -0.068854 0.281197 0.027 Uiso 1 1 calc R . . . .
C9 C 0.42303(18) 0.02844(12) 0.26802(8) 0.0207(6) Uani 1 1 d . . . . .
H9C H 0.426611 0.062671 0.275048 0.025 Uiso 1 1 calc R . . . .
H9D H 0.370390 0.014921 0.277407 0.025 Uiso 1 1 calc R . . . .
N4 N 1.00149(15) 0.16564(9) 0.28237(6) 0.0141(5) Uani 1 1 d . . . . .
H4 H 1.002701 0.165646 0.308549 0.017 Uiso 1 1 calc R . . . .
C10 C 1.07975(19) 0.18899(12) 0.26938(8) 0.0237(7) Uani 1 1 d . . . . .
H10C H 1.129075 0.169318 0.275903 0.028 Uiso 1 1 calc R . . . .
H10D H 1.086217 0.221268 0.280025 0.028 Uiso 1 1 calc R . . . .
C11 C 0.9965(2) 0.11457(11) 0.26988(8) 0.0214(6) Uani 1 1 d . . . . .
H11C H 0.942641 0.100058 0.277026 0.026 Uiso 1 1 calc R . . . .
H11D H 1.042552 0.095414 0.280288 0.026 Uiso 1 1 calc R . . . .
C12 C 0.9265(2) 0.19335(12) 0.27032(8) 0.0234(7) Uani 1 1 d . . . . .
H12C H 0.932123 0.227585 0.277115 0.028 Uiso 1 1 calc R . . . .
H12D H 0.875328 0.180282 0.281323 0.028 Uiso 1 1 calc R . . . .
N5 N 0.33733(15) 0.16367(9) 0.45046(6) 0.0139(5) Uani 1 1 d . . . . .
H5 H 0.337531 0.162586 0.476633 0.017 Uiso 1 1 calc R . . . .
N6 N 0.33672(15) 0.16636(9) 0.38552(6) 0.0158(5) Uani 1 1 d . . . . .
H6 H 0.336322 0.167537 0.359355 0.019 Uiso 1 1 calc R . . . .
C13 C 0.31664(19) 0.21375(10) 0.43879(8) 0.0174(6) Uani 1 1 d . . . . .
H13A H 0.363829 0.235698 0.444093 0.021 Uiso 1 1 calc R . . . .
H13B H 0.266371 0.225575 0.451170 0.021 Uiso 1 1 calc R . . . .
C14 C 0.27321(18) 0.12898(11) 0.43690(8) 0.0186(6) Uani 1 1 d . . . . .
H14A H 0.216211 0.140887 0.442110 0.022 Uiso 1 1 calc R . . . .
H14B H 0.280488 0.097213 0.448240 0.022 Uiso 1 1 calc R . . . .
C15 C 0.42243(17) 0.14985(11) 0.43742(8) 0.0177(6) Uani 1 1 d . . . . .
H15A H 0.432639 0.115179 0.441622 0.021 Uiso 1 1 calc R . . . .
H15B H 0.466126 0.168512 0.449885 0.021 Uiso 1 1 calc R . . . .
C16 C 0.30036(19) 0.21228(11) 0.39948(8) 0.0192(6) Uani 1 1 d . . . . .
H16A H 0.239443 0.213431 0.394709 0.023 Uiso 1 1 calc R . . . .
H16B H 0.326925 0.240296 0.388004 0.023 Uiso 1 1 calc R . . . .
C17 C 0.28501(19) 0.12445(11) 0.39738(8) 0.0200(6) Uani 1 1 d . . . . .
H17A H 0.313748 0.093865 0.391765 0.024 Uiso 1 1 calc R . . . .
H17B H 0.229983 0.124670 0.385362 0.024 Uiso 1 1 calc R . . . .
C18 C 0.42523(18) 0.16067(11) 0.39815(8) 0.0194(6) Uani 1 1 d . . . . .
H18A H 0.457217 0.190590 0.393862 0.023 Uiso 1 1 calc R . . . .
H18B H 0.452902 0.133969 0.385541 0.023 Uiso 1 1 calc R . . . .
N7 N 0.83361(15) 0.33184(9) 0.44979(6) 0.0144(5) Uani 1 1 d . . . . .
H7 H 0.833665 0.332238 0.475966 0.017 Uiso 1 1 calc R . . . .
N8 N 0.83384(15) 0.33097(9) 0.38487(6) 0.0140(5) Uani 1 1 d . . . . .
H8 H 0.833791 0.330714 0.358689 0.017 Uiso 1 1 calc R . . . .
C19 C 0.89058(18) 0.29219(11) 0.43735(8) 0.0181(6) Uani 1 1 d . . . . .
H19A H 0.865912 0.260414 0.442853 0.022 Uiso 1 1 calc R . . . .
H19B H 0.945634 0.294570 0.449217 0.022 Uiso 1 1 calc R . . . .
C20 C 0.86541(18) 0.37927(11) 0.43667(8) 0.0185(6) Uani 1 1 d . . . . .
H20A H 0.925838 0.382516 0.442004 0.022 Uiso 1 1 calc R . . . .
H20B H 0.835270 0.405966 0.448263 0.022 Uiso 1 1 calc R . . . .
C21 C 0.74616(17) 0.32306(11) 0.43695(8) 0.0175(6) Uani 1 1 d . . . . .
H21A H 0.710393 0.351256 0.442094 0.021 Uiso 1 1 calc R . . . .
H21B H 0.722094 0.294572 0.448772 0.021 Uiso 1 1 calc R . . . .
C22 C 0.90122(18) 0.29759(11) 0.39776(8) 0.0180(6) Uani 1 1 d . . . . .
H22A H 0.957102 0.311025 0.392411 0.022 Uiso 1 1 calc R . . . .
H22B H 0.896047 0.265858 0.386166 0.022 Uiso 1 1 calc R . . . .
C23 C 0.85096(19) 0.38127(11) 0.39721(8) 0.0193(6) Uani 1 1 d . . . . .
H23A H 0.802739 0.402374 0.391728 0.023 Uiso 1 1 calc R . . . .
H23B H 0.901086 0.394320 0.385397 0.023 Uiso 1 1 calc R . . . .
C24 C 0.75007(17) 0.31454(11) 0.39735(8) 0.0175(6) Uani 1 1 d . . . . .
H24A H 0.742315 0.279931 0.392118 0.021 Uiso 1 1 calc R . . . .
H24B H 0.705158 0.332853 0.385379 0.021 Uiso 1 1 calc R . . . .
N9 N 0.50104(14) 0.33242(9) 0.28236(6) 0.0135(5) Uani 1 1 d . . . . .
H9 H 0.502047 0.332455 0.308537 0.016 Uiso 1 1 calc R . . . .
C25 C 0.57929(19) 0.35564(12) 0.26948(8) 0.0219(6) Uani 1 1 d . . . . .
H25C H 0.628491 0.335967 0.276158 0.026 Uiso 1 1 calc R . . . .
H25D H 0.585668 0.387940 0.280088 0.026 Uiso 1 1 calc R . . . .
C26 C 0.42616(19) 0.35994(12) 0.27021(8) 0.0213(6) Uani 1 1 d . . . . .
H26C H 0.431425 0.394169 0.277069 0.026 Uiso 1 1 calc R . . . .
H26D H 0.374913 0.346705 0.281046 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4965(2) 0.28167(11) 0.26995(8) 0.0220(6) Uani 1 1 d . . . . .
H27C H 0.442680 0.267037 0.277088 0.026 Uiso 1 1 calc R . . . .
H27D H 0.542616 0.262624 0.280383 0.026 Uiso 1 1 calc R . . . .
H15C H 0.564(2) 0.1566(15) 0.2796(12) 0.031(11) Uiso 1 1 d . . . . .
H10A H 0.661(2) 0.1192(13) 0.3798(11) 0.019(10) Uiso 1 1 d . . . . .
H27A H 0.702(3) 0.3443(17) 0.1431(12) 0.042(13) Uiso 1 1 d . . . . .
H24C H 0.860(2) 0.2785(15) 0.1189(12) 0.030(11) Uiso 1 1 d . . . . .
H22C H 0.980(2) 0.3129(13) 0.1946(9) 0.019(9) Uiso 1 1 d . . . . .
H19C H 0.343(2) 0.3388(14) 0.4728(10) 0.022(10) Uiso 1 1 d . . . . .
H6C H 0.894(2) -0.0872(14) 0.1424(10) 0.025(10) Uiso 1 1 d . . . . .
H12A H 0.826(3) 0.1795(17) 0.3591(11) 0.038(13) Uiso 1 1 d . . . . .
H13C H 0.708(2) 0.2196(15) 0.2788(12) 0.033(11) Uiso 1 1 d . . . . .
H22D H 0.930(2) 0.3260(15) 0.2200(11) 0.028(11) Uiso 1 1 d . . . . .
H24D H 0.895(2) 0.2580(14) 0.1437(10) 0.018(10) Uiso 1 1 d . . . . .
H14C H 0.729(3) 0.1207(16) 0.2822(12) 0.038(12) Uiso 1 1 d . . . . .
H15D H 0.520(3) 0.1443(15) 0.3049(11) 0.028(11) Uiso 1 1 d . . . . .
H23C H 0.763(2) 0.2872(14) 0.2226(11) 0.026(10) Uiso 1 1 d . . . . .
H27B H 0.753(2) 0.3543(14) 0.1182(11) 0.027(10) Uiso 1 1 d . . . . .
H7A H 0.692(3) 0.0031(15) 0.1472(10) 0.027(11) Uiso 1 1 d . . . . .
H26A H 0.929(2) 0.3759(14) 0.1170(12) 0.027(10) Uiso 1 1 d . . . . .
H11A H 0.587(3) 0.2388(17) 0.3563(11) 0.037(12) Uiso 1 1 d . . . . .
H4C H 0.970(3) -0.0189(19) 0.1938(14) 0.062(17) Uiso 1 1 d . . . . .
H26B H 0.933(2) 0.4035(16) 0.1424(10) 0.022(10) Uiso 1 1 d . . . . .
H6D H 0.846(2) -0.0696(13) 0.1177(11) 0.021(9) Uiso 1 1 d . . . . .
H10B H 0.608(3) 0.0965(16) 0.3582(11) 0.037(11) Uiso 1 1 d . . . . .
H8A H 0.913(3) 0.0606(18) 0.1458(12) 0.042(13) Uiso 1 1 d . . . . .
H5C H 0.735(2) -0.0649(16) 0.1967(11) 0.030(11) Uiso 1 1 d . . . . .
H7B H 0.741(3) 0.0114(15) 0.1196(12) 0.036(11) Uiso 1 1 d . . . . .
H8B H 0.899(2) 0.0270(14) 0.1209(11) 0.022(10) Uiso 1 1 d . . . . .
H9A H 0.797(2) 0.0589(14) 0.2229(11) 0.024(10) Uiso 1 1 d . . . . .
H1C H 0.363(3) 0.0024(16) 0.4731(11) 0.037(12) Uiso 1 1 d . . . . .
H2C H 0.593(2) 0.0774(16) 0.4749(11) 0.032(11) Uiso 1 1 d . . . . .
H12B H 0.776(2) 0.1921(15) 0.3812(12) 0.027(11) Uiso 1 1 d . . . . .
H4D H 0.928(3) -0.0109(16) 0.2218(12) 0.037(12) Uiso 1 1 d . . . . .
H20C H 0.574(2) 0.4004(15) 0.4731(10) 0.018(9) Uiso 1 1 d . . . . .
H14D H 0.774(3) 0.1056(16) 0.3083(11) 0.036(12) Uiso 1 1 d . . . . .
H18C H 0.420(3) 0.4207(15) 0.5274(10) 0.028(10) Uiso 1 1 d . . . . .
H17C H 0.631(3) 0.3277(15) 0.5262(11) 0.033(12) Uiso 1 1 d . . . . .
H3C H 0.436(3) 0.0741(16) 0.5256(11) 0.035(11) Uiso 1 1 d . . . . .
H21C H 0.555(3) 0.2572(15) 0.4740(11) 0.031(11) Uiso 1 1 d . . . . .
H11B H 0.600(3) 0.2084(16) 0.3840(12) 0.041(12) Uiso 1 1 d . . . . .
H1D H 0.413(2) 0.0215(13) 0.4484(11) 0.020(9) Uiso 1 1 d . . . . .
H18D H 0.467(3) 0.4027(17) 0.5499(13) 0.041(14) Uiso 1 1 d . . . . .
H2D H 0.584(3) 0.0450(16) 0.4518(12) 0.030(13) Uiso 1 1 d . . . . .
H16C H 0.414(2) 0.3027(14) 0.5516(11) 0.028(10) Uiso 1 1 d . . . . .
H21D H 0.510(2) 0.2706(13) 0.4487(10) 0.015(9) Uiso 1 1 d . . . . .
H20D H 0.558(2) 0.3689(15) 0.4484(12) 0.031(11) Uiso 1 1 d . . . . .
H3D H 0.477(2) 0.0531(14) 0.5528(12) 0.031(11) Uiso 1 1 d . . . . .
H16D H 0.412(3) 0.2676(17) 0.5274(11) 0.035(11) Uiso 1 1 d . . . . .
H9B H 0.795(2) 0.0866(15) 0.1968(10) 0.025(10) Uiso 1 1 d . . . . .
H13D H 0.716(3) 0.2452(16) 0.3062(11) 0.032(12) Uiso 1 1 d . . . . .
H19D H 0.392(2) 0.3531(15) 0.4512(12) 0.027(11) Uiso 1 1 d . . . . .
H5D H 0.773(2) -0.0440(14) 0.2205(11) 0.024(11) Uiso 1 1 d . . . . .
H25A H 0.799(3) 0.3859(19) 0.2184(14) 0.060(16) Uiso 1 1 d . . . . .
H25B H 0.787(3) 0.4151(18) 0.1934(12) 0.048(13) Uiso 1 1 d . . . . .
H17D H 0.578(3) 0.3233(15) 0.5505(12) 0.032(11) Uiso 1 1 d . . . . .
H23D H 0.730(3) 0.2721(18) 0.1939(12) 0.044(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9965(19) . ?
Cu1 O1 1.9965(19) 5_656 ?
Cu1 O2 2.247(2) . ?
Cu1 O2 2.247(2) 5_656 ?
Cu1 O3 1.967(2) 5_656 ?
Cu1 O3 1.967(2) . ?
O1 H1C 0.82(5) . ?
O1 H1D 0.82(4) . ?
O2 H2C 0.87(5) . ?
O2 H2D 0.68(4) . ?
O3 H3C 0.84(5) . ?
O3 H3D 0.83(4) . ?
Cu2 O4 2.017(2) . ?
Cu2 O5 1.984(2) . ?
Cu2 O6 2.256(2) . ?
Cu2 O7 1.993(2) . ?
Cu2 O8 1.981(2) . ?
Cu2 O9 2.251(2) . ?
O4 H4C 0.75(5) . ?
O4 H4D 0.82(5) . ?
O5 H5C 0.80(4) . ?
O5 H5D 0.73(4) . ?
O6 H6C 0.82(4) . ?
O6 H6D 0.84(4) . ?
O7 H7A 0.75(4) . ?
O7 H7B 0.86(5) . ?
O8 H8A 0.83(5) . ?
O8 H8B 0.79(4) . ?
O9 H9A 0.80(4) . ?
O9 H9B 0.84(4) . ?
Cu3 O10 1.973(2) . ?
Cu3 O11 2.010(2) . ?
Cu3 O12 2.232(2) . ?
Cu3 O13 1.990(2) . ?
Cu3 O14 2.044(2) . ?
Cu3 O15 2.229(2) . ?
Si5 F25 1.6926(17) . ?
Si5 F26 1.6926(17) . ?
Si5 F27 1.6923(17) . ?
Si5 F28 1.6806(16) . ?
Si5 F29 1.6908(17) . ?
Si5 F30 1.6945(17) . ?
O10 H10A 0.73(4) . ?
O10 H10B 0.91(5) . ?
O11 H11A 0.83(5) . ?
O11 H11B 0.90(5) . ?
O12 H12A 0.77(5) . ?
O12 H12B 0.74(4) . ?
O13 H13C 0.84(4) . ?
O13 H13D 0.77(5) . ?
O14 H14C 0.79(5) . ?
O14 H14D 0.83(5) . ?
O15 H15C 0.81(4) . ?
O15 H15D 0.79(4) . ?
Cu4 O16 1.994(2) . ?
Cu4 O17 1.979(2) . ?
Cu4 O18 2.231(2) . ?
Cu4 O19 1.995(2) . ?
Cu4 O20 1.968(2) . ?
Cu4 O21 2.245(2) . ?
O16 H16C 0.82(4) . ?
O16 H16D 0.85(5) . ?
O17 H17C 0.77(4) . ?
O17 H17D 0.81(4) . ?
O18 H18C 0.87(4) . ?
O18 H18D 0.71(5) . ?
O19 H19C 0.82(4) . ?
O19 H19D 0.73(4) . ?
O20 H20C 0.77(4) . ?
O20 H20D 0.79(4) . ?
O21 H21C 0.81(4) . ?
O21 H21D 0.77(4) . ?
Cu5 O22 1.983(2) . ?
Cu5 O23 2.237(2) . ?
Cu5 O24 2.012(2) . ?
Cu5 O25 2.040(2) . ?
Cu5 O26 2.229(2) . ?
Cu5 O27 1.973(2) . ?
O22 H22C 0.82(4) . ?
O22 H22D 0.79(4) . ?
O23 H23C 0.87(4) . ?
O23 H23D 0.76(5) . ?
O24 H24C 0.81(4) . ?
O24 H24D 0.75(4) . ?
O25 H25A 0.79(5) . ?
O25 H25B 0.86(5) . ?
O26 H26A 0.81(4) . ?
O26 H26B 0.77(4) . ?
O27 H27A 0.80(5) . ?
O27 H27B 0.81(4) . ?
Si1 F1 1.6921(17) . ?
Si1 F2 1.6905(17) . ?
Si1 F3 1.6874(17) . ?
Si1 F4 1.6864(17) . ?
Si1 F5 1.7021(17) . ?
Si1 F6 1.6863(17) . ?
Si2 F7 1.6901(17) . ?
Si2 F8 1.6905(17) . ?
Si2 F9 1.6884(17) . ?
Si2 F10 1.6964(17) . ?
Si2 F11 1.6968(17) . ?
Si2 F12 1.6833(17) . ?
Si3 F13 1.6824(17) . ?
Si3 F14 1.6965(17) . ?
Si3 F15 1.6974(17) . ?
Si3 F16 1.6835(17) . ?
Si3 F17 1.6897(17) . ?
Si3 F18 1.6936(17) . ?
Si4 F19 1.6827(18) . ?
Si4 F20 1.6897(17) . ?
Si4 F21 1.6884(17) . ?
Si4 F22 1.6998(18) . ?
Si4 F23 1.6928(17) . ?
Si4 F24 1.6890(17) . ?
Si6 F31 1.6989(17) . ?
Si6 F32 1.6869(17) . ?
Si6 F33 1.6868(17) . ?
Si6 F34 1.6789(17) . ?
Si6 F35 1.7009(17) . ?
Si6 F36 1.6852(17) . ?
Si7 F37 1.6931(17) . ?
Si7 F38 1.6795(18) . ?
Si7 F39 1.6879(17) . ?
Si7 F40 1.7051(17) . ?
Si7 F41 1.6863(17) . ?
Si7 F42 1.6880(17) . ?
Si8 F43 1.6954(17) . ?
Si8 F44 1.6850(16) . ?
Si8 F45 1.6911(16) . ?
Si8 F46 1.6788(17) . ?
Si8 F47 1.7039(16) . ?
Si8 F48 1.6986(16) . ?
Si9 F49 1.6962(17) . ?
Si9 F50 1.6871(16) . ?
Si9 F51 1.6848(17) . ?
Si9 F52 1.6830(17) . ?
Si9 F53 1.7020(17) . ?
Si9 F54 1.6848(16) . ?
N1 H1 1.0000 . ?
N1 C1 1.501(4) . ?
N1 C2 1.500(4) . ?
N1 C3 1.495(4) . ?
N2 H2 1.0000 . ?
N2 C4 1.497(4) . ?
N2 C5 1.497(4) . ?
N2 C6 1.502(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.526(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.531(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N3 H3 1.0000 . ?
N3 C7 1.494(4) . ?
N3 C8 1.500(4) . ?
N3 C9 1.496(4) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C9 1.516(4) 2_655 ?
C8 C8 1.515(6) 2_655 ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
N4 H4 1.0000 . ?
N4 C10 1.496(4) . ?
N4 C11 1.499(4) . ?
N4 C12 1.495(4) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C12 1.524(4) 2_755 ?
C11 C11 1.523(6) 2_755 ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
N5 H5 1.0000 . ?
N5 C13 1.498(4) . ?
N5 C14 1.497(4) . ?
N5 C15 1.500(4) . ?
N6 H6 1.0000 . ?
N6 C16 1.501(4) . ?
N6 C17 1.499(4) . ?
N6 C18 1.501(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C16 1.523(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.527(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C18 1.531(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N7 H7 1.0000 . ?
N7 C19 1.507(4) . ?
N7 C20 1.500(4) . ?
N7 C21 1.499(4) . ?
N8 H8 1.0000 . ?
N8 C22 1.502(4) . ?
N8 C23 1.500(4) . ?
N8 C24 1.494(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C22 1.530(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C23 1.525(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C24 1.532(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N9 H9 1.0000 . ?
N9 C25 1.492(4) . ?
N9 C26 1.492(4) . ?
N9 C27 1.489(4) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.523(4) 2_655 ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C27 C27 1.529(6) 2_655 ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.00(15) . 5_656 ?
O1 Cu1 O2 90.77(9) . . ?
O1 Cu1 O2 89.23(9) 5_656 . ?
O1 Cu1 O2 90.77(9) 5_656 5_656 ?
O1 Cu1 O2 89.23(9) . 5_656 ?
O2 Cu1 O2 180.00(10) 5_656 . ?
O3 Cu1 O1 91.34(9) 5_656 . ?
O3 Cu1 O1 91.34(9) . 5_656 ?
O3 Cu1 O1 88.66(9) 5_656 5_656 ?
O3 Cu1 O1 88.66(9) . . ?
O3 Cu1 O2 89.97(9) 5_656 5_656 ?
O3 Cu1 O2 90.03(9) . 5_656 ?
O3 Cu1 O2 89.97(9) . . ?
O3 Cu1 O2 90.03(9) 5_656 . ?
O3 Cu1 O3 180.00(12) . 5_656 ?
Cu1 O1 H1C 111(3) . . ?
Cu1 O1 H1D 117(3) . . ?
H1C O1 H1D 111(4) . . ?
Cu1 O2 H2C 121(3) . . ?
Cu1 O2 H2D 115(4) . . ?
H2C O2 H2D 110(4) . . ?
Cu1 O3 H3C 121(3) . . ?
Cu1 O3 H3D 124(3) . . ?
H3C O3 H3D 108(4) . . ?
O4 Cu2 O6 89.67(8) . . ?
O4 Cu2 O9 88.15(8) . . ?
O5 Cu2 O4 90.54(9) . . ?
O5 Cu2 O6 91.07(8) . . ?
O5 Cu2 O7 88.72(9) . . ?
O5 Cu2 O9 91.37(8) . . ?
O7 Cu2 O4 179.00(9) . . ?
O7 Cu2 O6 89.67(9) . . ?
O7 Cu2 O9 92.54(8) . . ?
O8 Cu2 O4 90.55(9) . . ?
O8 Cu2 O5 178.28(9) . . ?
O8 Cu2 O6 90.27(8) . . ?
O8 Cu2 O7 90.20(9) . . ?
O8 Cu2 O9 87.33(9) . . ?
O9 Cu2 O6 176.74(8) . . ?
Cu2 O4 H4C 111(4) . . ?
Cu2 O4 H4D 113(3) . . ?
H4C O4 H4D 109(5) . . ?
Cu2 O5 H5C 118(3) . . ?
Cu2 O5 H5D 110(3) . . ?
H5C O5 H5D 108(4) . . ?
Cu2 O6 H6C 118(3) . . ?
Cu2 O6 H6D 119(2) . . ?
H6C O6 H6D 103(3) . . ?
Cu2 O7 H7A 117(3) . . ?
Cu2 O7 H7B 117(3) . . ?
H7A O7 H7B 111(4) . . ?
Cu2 O8 H8A 116(3) . . ?
Cu2 O8 H8B 114(3) . . ?
H8A O8 H8B 113(4) . . ?
Cu2 O9 H9A 115(3) . . ?
Cu2 O9 H9B 121(3) . . ?
H9A O9 H9B 100(4) . . ?
O10 Cu3 O11 90.27(9) . . ?
O10 Cu3 O12 90.34(9) . . ?
O10 Cu3 O13 178.04(9) . . ?
O10 Cu3 O14 90.71(9) . . ?
O10 Cu3 O15 87.35(9) . . ?
O11 Cu3 O12 89.16(9) . . ?
O11 Cu3 O14 177.95(9) . . ?
O11 Cu3 O15 93.60(9) . . ?
O13 Cu3 O11 88.56(9) . . ?
O13 Cu3 O12 91.21(9) . . ?
O13 Cu3 O14 90.50(8) . . ?
O13 Cu3 O15 91.15(8) . . ?
O14 Cu3 O12 89.03(9) . . ?
O14 Cu3 O15 88.25(9) . . ?
O15 Cu3 O12 176.41(8) . . ?
F25 Si5 F30 89.06(9) . . ?
F26 Si5 F25 88.84(8) . . ?
F26 Si5 F30 89.10(9) . . ?
F27 Si5 F25 90.66(8) . . ?
F27 Si5 F26 90.16(8) . . ?
F27 Si5 F30 179.21(9) . . ?
F28 Si5 F25 179.37(10) . . ?
F28 Si5 F26 90.96(8) . . ?
F28 Si5 F27 89.93(8) . . ?
F28 Si5 F29 90.10(8) . . ?
F28 Si5 F30 90.34(8) . . ?
F29 Si5 F25 90.10(8) . . ?
F29 Si5 F26 178.94(9) . . ?
F29 Si5 F27 89.79(8) . . ?
F29 Si5 F30 90.94(8) . . ?
Cu3 O10 H10A 115(3) . . ?
Cu3 O10 H10B 118(3) . . ?
H10A O10 H10B 109(4) . . ?
Cu3 O11 H11A 125(3) . . ?
Cu3 O11 H11B 123(3) . . ?
H11A O11 H11B 104(4) . . ?
Cu3 O12 H12A 119(3) . . ?
Cu3 O12 H12B 114(3) . . ?
H12A O12 H12B 107(4) . . ?
Cu3 O13 H13C 115(3) . . ?
Cu3 O13 H13D 112(3) . . ?
H13C O13 H13D 104(4) . . ?
Cu3 O14 H14C 112(3) . . ?
Cu3 O14 H14D 118(3) . . ?
H14C O14 H14D 106(4) . . ?
Cu3 O15 H15C 110(3) . . ?
Cu3 O15 H15D 120(3) . . ?
H15C O15 H15D 102(4) . . ?
O16 Cu4 O18 92.36(9) . . ?
O16 Cu4 O19 88.74(9) . . ?
O16 Cu4 O21 88.21(8) . . ?
O17 Cu4 O16 91.26(9) . . ?
O17 Cu4 O18 89.50(9) . . ?
O17 Cu4 O19 179.35(10) . . ?
O17 Cu4 O21 89.09(9) . . ?
O18 Cu4 O21 178.49(9) . . ?
O19 Cu4 O18 89.86(9) . . ?
O19 Cu4 O21 91.55(9) . . ?
O20 Cu4 O16 178.66(9) . . ?
O20 Cu4 O17 89.43(9) . . ?
O20 Cu4 O18 88.79(9) . . ?
O20 Cu4 O19 90.58(9) . . ?
O20 Cu4 O21 90.65(9) . . ?
Cu4 O16 H16C 118(3) . . ?
Cu4 O16 H16D 117(3) . . ?
H16C O16 H16D 107(4) . . ?
Cu4 O17 H17C 128(3) . . ?
Cu4 O17 H17D 117(3) . . ?
H17C O17 H17D 107(4) . . ?
Cu4 O18 H18C 119(3) . . ?
Cu4 O18 H18D 120(4) . . ?
H18C O18 H18D 103(4) . . ?
Cu4 O19 H19C 121(3) . . ?
Cu4 O19 H19D 118(3) . . ?
H19C O19 H19D 103(4) . . ?
Cu4 O20 H20C 123(3) . . ?
Cu4 O20 H20D 118(3) . . ?
H20C O20 H20D 114(4) . . ?
Cu4 O21 H21C 113(3) . . ?
Cu4 O21 H21D 121(3) . . ?
H21C O21 H21D 106(4) . . ?
O22 Cu5 O23 91.43(8) . . ?
O22 Cu5 O24 88.52(9) . . ?
O22 Cu5 O25 90.51(9) . . ?
O22 Cu5 O26 90.91(8) . . ?
O24 Cu5 O23 92.83(9) . . ?
O24 Cu5 O25 178.45(9) . . ?
O24 Cu5 O26 89.62(9) . . ?
O25 Cu5 O23 88.40(8) . . ?
O25 Cu5 O26 89.18(9) . . ?
O26 Cu5 O23 176.65(8) . . ?
O27 Cu5 O22 178.34(9) . . ?
O27 Cu5 O23 87.11(8) . . ?
O27 Cu5 O24 90.76(9) . . ?
O27 Cu5 O25 90.24(9) . . ?
O27 Cu5 O26 90.58(9) . . ?
Cu5 O22 H22C 120(3) . . ?
Cu5 O22 H22D 112(3) . . ?
H22C O22 H22D 108(4) . . ?
Cu5 O23 H23C 113(2) . . ?
Cu5 O23 H23D 114(3) . . ?
H23C O23 H23D 104(4) . . ?
Cu5 O24 H24C 121(3) . . ?
Cu5 O24 H24D 124(3) . . ?
H24C O24 H24D 106(4) . . ?
Cu5 O25 H25A 110(4) . . ?
Cu5 O25 H25B 118(3) . . ?
H25A O25 H25B 100(4) . . ?
Cu5 O26 H26A 121(3) . . ?
Cu5 O26 H26B 116(3) . . ?
H26A O26 H26B 104(4) . . ?
Cu5 O27 H27A 118(3) . . ?
Cu5 O27 H27B 121(3) . . ?
H27A O27 H27B 107(4) . . ?
F1 Si1 F5 90.14(9) . . ?
F2 Si1 F1 89.39(9) . . ?
F2 Si1 F5 90.48(9) . . ?
F3 Si1 F1 90.55(9) . . ?
F3 Si1 F2 90.91(9) . . ?
F3 Si1 F5 178.46(9) . . ?
F4 Si1 F1 90.12(9) . . ?
F4 Si1 F2 178.55(10) . . ?
F4 Si1 F3 90.47(9) . . ?
F4 Si1 F5 88.16(8) . . ?
F6 Si1 F1 179.32(10) . . ?
F6 Si1 F2 90.53(9) . . ?
F6 Si1 F3 90.12(9) . . ?
F6 Si1 F4 89.94(9) . . ?
F6 Si1 F5 89.19(9) . . ?
F7 Si2 F8 91.49(9) . . ?
F7 Si2 F10 178.42(9) . . ?
F7 Si2 F11 89.51(8) . . ?
F8 Si2 F10 89.05(9) . . ?
F8 Si2 F11 89.08(9) . . ?
F9 Si2 F7 89.90(8) . . ?
F9 Si2 F8 89.35(8) . . ?
F9 Si2 F10 91.60(9) . . ?
F9 Si2 F11 178.31(10) . . ?
F10 Si2 F11 89.01(8) . . ?
F12 Si2 F7 89.97(8) . . ?
F12 Si2 F8 178.47(10) . . ?
F12 Si2 F9 90.21(8) . . ?
F12 Si2 F10 89.50(9) . . ?
F12 Si2 F11 91.38(8) . . ?
F13 Si3 F14 90.07(9) . . ?
F13 Si3 F15 88.52(8) . . ?
F13 Si3 F16 91.15(9) . . ?
F13 Si3 F17 90.24(9) . . ?
F13 Si3 F18 178.64(10) . . ?
F14 Si3 F15 88.50(8) . . ?
F16 Si3 F14 90.33(9) . . ?
F16 Si3 F15 178.78(10) . . ?
F16 Si3 F17 90.70(9) . . ?
F16 Si3 F18 90.15(9) . . ?
F17 Si3 F14 178.92(10) . . ?
F17 Si3 F15 90.47(9) . . ?
F17 Si3 F18 89.35(8) . . ?
F18 Si3 F14 90.32(8) . . ?
F18 Si3 F15 90.18(9) . . ?
F19 Si4 F20 90.95(9) . . ?
F19 Si4 F21 90.22(9) . . ?
F19 Si4 F22 178.25(9) . . ?
F19 Si4 F23 90.45(9) . . ?
F19 Si4 F24 90.56(9) . . ?
F20 Si4 F22 90.65(9) . . ?
F20 Si4 F23 178.57(10) . . ?
F21 Si4 F20 90.71(9) . . ?
F21 Si4 F22 89.07(9) . . ?
F21 Si4 F23 89.56(9) . . ?
F21 Si4 F24 179.17(10) . . ?
F23 Si4 F22 87.95(9) . . ?
F24 Si4 F20 89.59(9) . . ?
F24 Si4 F22 90.15(9) . . ?
F24 Si4 F23 90.12(9) . . ?
F31 Si6 F35 88.11(8) . . ?
F32 Si6 F31 90.40(9) . . ?
F32 Si6 F35 178.50(9) . . ?
F33 Si6 F31 88.59(8) . . ?
F33 Si6 F32 89.97(8) . . ?
F33 Si6 F35 89.80(8) . . ?
F34 Si6 F31 178.22(9) . . ?
F34 Si6 F32 91.17(9) . . ?
F34 Si6 F33 90.58(9) . . ?
F34 Si6 F35 90.31(8) . . ?
F34 Si6 F36 90.44(9) . . ?
F36 Si6 F31 90.40(8) . . ?
F36 Si6 F32 90.04(8) . . ?
F36 Si6 F33 178.98(10) . . ?
F36 Si6 F35 90.16(8) . . ?
F37 Si7 F40 178.69(10) . . ?
F38 Si7 F37 90.86(9) . . ?
F38 Si7 F39 90.35(9) . . ?
F38 Si7 F40 90.42(9) . . ?
F38 Si7 F41 178.47(10) . . ?
F38 Si7 F42 90.29(9) . . ?
F39 Si7 F37 90.41(8) . . ?
F39 Si7 F40 89.30(8) . . ?
F39 Si7 F42 179.00(9) . . ?
F41 Si7 F37 90.59(9) . . ?
F41 Si7 F39 89.15(9) . . ?
F41 Si7 F40 88.13(9) . . ?
F41 Si7 F42 90.20(9) . . ?
F42 Si7 F37 90.35(9) . . ?
F42 Si7 F40 89.93(8) . . ?
F43 Si8 F47 88.78(8) . . ?
F43 Si8 F48 89.24(8) . . ?
F44 Si8 F43 89.57(8) . . ?
F44 Si8 F45 90.20(8) . . ?
F44 Si8 F47 178.29(9) . . ?
F44 Si8 F48 91.46(8) . . ?
F45 Si8 F43 91.06(8) . . ?
F45 Si8 F47 89.36(8) . . ?
F45 Si8 F48 178.31(9) . . ?
F46 Si8 F43 178.76(9) . . ?
F46 Si8 F44 90.53(8) . . ?
F46 Si8 F45 90.17(8) . . ?
F46 Si8 F47 91.13(8) . . ?
F46 Si8 F48 89.52(8) . . ?
F48 Si8 F47 88.98(8) . . ?
F49 Si9 F53 88.23(8) . . ?
F50 Si9 F49 88.86(8) . . ?
F50 Si9 F53 89.56(8) . . ?
F51 Si9 F49 90.68(8) . . ?
F51 Si9 F50 89.96(8) . . ?
F51 Si9 F53 178.82(9) . . ?
F51 Si9 F54 90.24(8) . . ?
F52 Si9 F49 178.39(9) . . ?
F52 Si9 F50 90.68(8) . . ?
F52 Si9 F51 90.86(9) . . ?
F52 Si9 F53 90.22(8) . . ?
F52 Si9 F54 90.39(8) . . ?
F54 Si9 F49 90.07(8) . . ?
F54 Si9 F50 178.91(9) . . ?
F54 Si9 F53 90.22(8) . . ?
C1 N1 H1 109.0 . . ?
C2 N1 H1 109.0 . . ?
C2 N1 C1 110.2(2) . . ?
C3 N1 H1 109.0 . . ?
C3 N1 C1 109.8(2) . . ?
C3 N1 C2 109.8(2) . . ?
C4 N2 H2 109.1 . . ?
C4 N2 C6 109.7(2) . . ?
C5 N2 H2 109.1 . . ?
C5 N2 C4 110.1(2) . . ?
C5 N2 C6 109.8(2) . . ?
C6 N2 H2 109.1 . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C4 107.7(2) . . ?
H1A C1 H1B 108.5 . . ?
C4 C1 H1A 110.2 . . ?
C4 C1 H1B 110.2 . . ?
N1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
N1 C2 C5 107.7(2) . . ?
H2A C2 H2B 108.5 . . ?
C5 C2 H2A 110.2 . . ?
C5 C2 H2B 110.2 . . ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
N1 C3 C6 107.8(2) . . ?
H3A C3 H3B 108.5 . . ?
C6 C3 H3A 110.1 . . ?
C6 C3 H3B 110.1 . . ?
N2 C4 C1 108.0(2) . . ?
N2 C4 H4A 110.1 . . ?
N2 C4 H4B 110.1 . . ?
C1 C4 H4A 110.1 . . ?
C1 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
N2 C5 C2 108.0(2) . . ?
N2 C5 H5A 110.1 . . ?
N2 C5 H5B 110.1 . . ?
C2 C5 H5A 110.1 . . ?
C2 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C3 107.7(2) . . ?
N2 C6 H6A 110.2 . . ?
N2 C6 H6B 110.2 . . ?
C3 C6 H6A 110.2 . . ?
C3 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C7 N3 H3 108.9 . . ?
C7 N3 C8 109.9(2) . . ?
C7 N3 C9 110.6(2) . . ?
C8 N3 H3 108.9 . . ?
C9 N3 H3 108.9 . . ?
C9 N3 C8 109.6(2) . . ?
N3 C7 H7C 110.0 . . ?
N3 C7 H7D 110.0 . . ?
N3 C7 C9 108.4(2) . 2_655 ?
H7C C7 H7D 108.4 . . ?
C9 C7 H7C 110.0 2_655 . ?
C9 C7 H7D 110.0 2_655 . ?
N3 C8 C8 108.54(15) . 2_655 ?
N3 C8 H8C 110.0 . . ?
N3 C8 H8D 110.0 . . ?
C8 C8 H8C 110.0 2_655 . ?
C8 C8 H8D 110.0 2_655 . ?
H8C C8 H8D 108.4 . . ?
N3 C9 C7 108.8(2) . 2_655 ?
N3 C9 H9C 109.9 . . ?
N3 C9 H9D 109.9 . . ?
C7 C9 H9C 109.9 2_655 . ?
C7 C9 H9D 109.9 2_655 . ?
H9C C9 H9D 108.3 . . ?
C10 N4 H4 108.6 . . ?
C10 N4 C11 110.4(2) . . ?
C11 N4 H4 108.6 . . ?
C12 N4 H4 108.6 . . ?
C12 N4 C10 110.1(2) . . ?
C12 N4 C11 110.4(2) . . ?
N4 C10 H10C 110.0 . . ?
N4 C10 H10D 110.0 . . ?
N4 C10 C12 108.3(2) . 2_755 ?
H10C C10 H10D 108.4 . . ?
C12 C10 H10C 110.0 2_755 . ?
C12 C10 H10D 110.0 2_755 . ?
N4 C11 C11 108.26(15) . 2_755 ?
N4 C11 H11C 110.0 . . ?
N4 C11 H11D 110.0 . . ?
C11 C11 H11C 110.0 2_755 . ?
C11 C11 H11D 110.0 2_755 . ?
H11C C11 H11D 108.4 . . ?
N4 C12 C10 108.3(2) . 2_755 ?
N4 C12 H12C 110.0 . . ?
N4 C12 H12D 110.0 . . ?
C10 C12 H12C 110.0 2_755 . ?
C10 C12 H12D 110.0 2_755 . ?
H12C C12 H12D 108.4 . . ?
C13 N5 H5 109.0 . . ?
C13 N5 C15 109.8(2) . . ?
C14 N5 H5 109.0 . . ?
C14 N5 C13 110.2(2) . . ?
C14 N5 C15 109.9(2) . . ?
C15 N5 H5 109.0 . . ?
C16 N6 H6 109.1 . . ?
C17 N6 H6 109.1 . . ?
C17 N6 C16 109.8(2) . . ?
C17 N6 C18 109.9(2) . . ?
C18 N6 H6 109.1 . . ?
C18 N6 C16 109.9(2) . . ?
N5 C13 H13A 110.2 . . ?
N5 C13 H13B 110.2 . . ?
N5 C13 C16 107.8(2) . . ?
H13A C13 H13B 108.5 . . ?
C16 C13 H13A 110.2 . . ?
C16 C13 H13B 110.2 . . ?
N5 C14 H14A 110.1 . . ?
N5 C14 H14B 110.1 . . ?
N5 C14 C17 107.9(2) . . ?
H14A C14 H14B 108.4 . . ?
C17 C14 H14A 110.1 . . ?
C17 C14 H14B 110.1 . . ?
N5 C15 H15A 110.1 . . ?
N5 C15 H15B 110.1 . . ?
N5 C15 C18 107.8(2) . . ?
H15A C15 H15B 108.5 . . ?
C18 C15 H15A 110.1 . . ?
C18 C15 H15B 110.1 . . ?
N6 C16 C13 108.0(2) . . ?
N6 C16 H16A 110.1 . . ?
N6 C16 H16B 110.1 . . ?
C13 C16 H16A 110.1 . . ?
C13 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N6 C17 C14 107.8(2) . . ?
N6 C17 H17A 110.2 . . ?
N6 C17 H17B 110.2 . . ?
C14 C17 H17A 110.2 . . ?
C14 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
N6 C18 C15 107.7(2) . . ?
N6 C18 H18A 110.2 . . ?
N6 C18 H18B 110.2 . . ?
C15 C18 H18A 110.2 . . ?
C15 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C19 N7 H7 109.0 . . ?
C20 N7 H7 109.0 . . ?
C20 N7 C19 109.3(2) . . ?
C21 N7 H7 109.0 . . ?
C21 N7 C19 110.0(2) . . ?
C21 N7 C20 110.5(2) . . ?
C22 N8 H8 108.7 . . ?
C23 N8 H8 108.7 . . ?
C23 N8 C22 110.1(2) . . ?
C24 N8 H8 108.7 . . ?
C24 N8 C22 110.4(2) . . ?
C24 N8 C23 110.3(2) . . ?
N7 C19 H19A 110.1 . . ?
N7 C19 H19B 110.1 . . ?
N7 C19 C22 108.1(2) . . ?
H19A C19 H19B 108.4 . . ?
C22 C19 H19A 110.1 . . ?
C22 C19 H19B 110.1 . . ?
N7 C20 H20A 110.1 . . ?
N7 C20 H20B 110.1 . . ?
N7 C20 C23 108.2(2) . . ?
H20A C20 H20B 108.4 . . ?
C23 C20 H20A 110.1 . . ?
C23 C20 H20B 110.1 . . ?
N7 C21 H21A 110.1 . . ?
N7 C21 H21B 110.1 . . ?
N7 C21 C24 107.8(2) . . ?
H21A C21 H21B 108.5 . . ?
C24 C21 H21A 110.1 . . ?
C24 C21 H21B 110.1 . . ?
N8 C22 C19 107.6(2) . . ?
N8 C22 H22A 110.2 . . ?
N8 C22 H22B 110.2 . . ?
C19 C22 H22A 110.2 . . ?
C19 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
N8 C23 C20 107.7(2) . . ?
N8 C23 H23A 110.2 . . ?
N8 C23 H23B 110.2 . . ?
C20 C23 H23A 110.2 . . ?
C20 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N8 C24 C21 108.0(2) . . ?
N8 C24 H24A 110.1 . . ?
N8 C24 H24B 110.1 . . ?
C21 C24 H24A 110.1 . . ?
C21 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
C25 N9 H9 108.6 . . ?
C26 N9 H9 108.6 . . ?
C26 N9 C25 110.3(2) . . ?
C27 N9 H9 108.6 . . ?
C27 N9 C25 110.1(2) . . ?
C27 N9 C26 110.4(2) . . ?
N9 C25 H25C 110.0 . . ?
N9 C25 H25D 110.0 . . ?
N9 C25 C26 108.5(2) . 2_655 ?
H25C C25 H25D 108.4 . . ?
C26 C25 H25C 110.0 2_655 . ?
C26 C25 H25D 110.0 2_655 . ?
N9 C26 C25 108.1(2) . 2_655 ?
N9 C26 H26C 110.1 . . ?
N9 C26 H26D 110.1 . . ?
C25 C26 H26C 110.1 2_655 . ?
C25 C26 H26D 110.1 2_655 . ?
H26C C26 H26D 108.4 . . ?
N9 C27 C27 108.26(15) . 2_655 ?
N9 C27 H27C 110.0 . . ?
N9 C27 H27D 110.0 . . ?
C27 C27 H27C 110.0 2_655 . ?
C27 C27 H27D 110.0 2_655 . ?
H27C C27 H27D 108.4 . . ?

