# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_s14mkw28
_database_code_depnum_ccdc_archive 'CCDC 1480899'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H28 Cu F5 N2 O2'
_chemical_formula_sum            'C30 H28 Cu F5 N2 O2'
_chemical_formula_weight         607.08
_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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5448(4)
_cell_length_b                   11.7020(5)
_cell_length_c                   12.1276(5)
_cell_angle_alpha                114.800(4)
_cell_angle_beta                 98.962(3)
_cell_angle_gamma                104.386(3)
_cell_volume                     1376.26(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.7350
_cell_measurement_theta_min      4.1640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1351
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.0731
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9894
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.953
_diffrn_reflns_theta_min         4.138
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4277
_reflns_number_total             5254
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.019
_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)+(0.0797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1497
_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:
 C9(H9), C11(H11), C18(H18), C20(H20)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_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
Cu1 Cu 0.66196(4) 0.57711(4) 0.25720(4) 0.02438(15) Uani 1 1 d . . . . .
F1 F 0.40449(18) 0.59893(19) 0.28223(18) 0.0361(4) Uani 1 1 d . . . . .
F2 F 0.32036(19) 0.8034(2) 0.3258(2) 0.0456(5) Uani 1 1 d . . . . .
F3 F 0.4743(2) 1.0440(2) 0.36854(19) 0.0406(5) Uani 1 1 d . . . . .
F4 F 0.71797(19) 1.07944(19) 0.3716(2) 0.0394(5) Uani 1 1 d . . . . .
F5 F 0.80375(18) 0.8786(2) 0.3308(2) 0.0415(5) Uani 1 1 d . . . . .
O1 O 0.9707(2) 0.3375(2) 0.1319(2) 0.0330(5) Uani 1 1 d . . . . .
O2 O 0.5922(2) 0.0860(2) 0.1371(2) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.8191(2) 0.4274(2) 0.1732(2) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.6306(2) 0.3024(2) 0.1783(2) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.7080(3) 0.4215(3) 0.1979(2) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.8631(3) 0.3187(3) 0.1312(3) 0.0251(6) Uani 1 1 d . . . . .
C3 C 0.7663(3) 0.1805(3) 0.0791(3) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.6575(3) 0.1813(3) 0.1348(3) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.7087(3) 0.1314(4) -0.0636(3) 0.0425(8) Uani 1 1 d . . . . .
H5A H 0.6492 0.0391 -0.1037 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.7753 0.1337 -0.1047 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.6650 0.1901 -0.0732 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.8275(3) 0.0860(3) 0.0985(4) 0.0423(8) Uani 1 1 d . . . . .
H6A H 0.8613 0.1183 0.1898 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.8956 0.0837 0.0593 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.7650 -0.0046 0.0590 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.9002(3) 0.5600(3) 0.2027(3) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.8919(3) 0.5968(3) 0.1074(3) 0.0277(6) Uani 1 1 d . . . . .
C9 C 0.9614(3) 0.7286(3) 0.1414(3) 0.0299(6) Uani 1 1 d . . . . .
H9 H 0.9577 0.7563 0.0781 0.036 Uiso 1 1 calc R . . . .
C10 C 1.0358(3) 0.8206(3) 0.2647(3) 0.0293(6) Uani 1 1 d . . . . .
C11 C 1.0456(3) 0.7766(3) 0.3559(3) 0.0306(6) Uani 1 1 d . . . . .
H11 H 1.0990 0.8376 0.4399 0.037 Uiso 1 1 calc R . . . .
C12 C 0.9797(3) 0.6471(3) 0.3264(3) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.8100(3) 0.4990(3) -0.0264(3) 0.0377(8) Uani 1 1 d . . . . .
H13A H 0.8331 0.4185 -0.0583 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.8214 0.5409 -0.0809 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.7222 0.4739 -0.0273 0.057 Uiso 1 1 calc GR . . . .
C14 C 1.1020(4) 0.9650(4) 0.3024(4) 0.0418(8) Uani 1 1 d . . . . .
H14A H 1.0847 0.9787 0.2280 0.063 Uiso 1 1 calc GR . . . .
H14B H 1.1924 0.9880 0.3353 0.063 Uiso 1 1 calc GR . . . .
H14C H 1.0723 1.0225 0.3684 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.9920(3) 0.6009(3) 0.4254(3) 0.0346(7) Uani 1 1 d . . . . .
H15A H 1.0462 0.6770 0.5075 0.052 Uiso 1 1 calc GR . . . .
H15B H 1.0288 0.5303 0.3997 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.9091 0.5656 0.4332 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.5174(3) 0.3016(3) 0.2160(3) 0.0211(5) Uani 1 1 d . . . . .
C17 C 0.4089(3) 0.2776(3) 0.1275(3) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.3019(3) 0.2747(3) 0.1663(3) 0.0272(6) Uani 1 1 d . . . . .
H18 H 0.2267 0.2582 0.1079 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3006(3) 0.2950(3) 0.2877(3) 0.0264(6) Uani 1 1 d . . . . .
C20 C 0.4116(3) 0.3202(3) 0.3732(3) 0.0255(6) Uani 1 1 d . . . . .
H20 H 0.4120 0.3346 0.4564 0.031 Uiso 1 1 calc R . . . .
C21 C 0.5217(3) 0.3247(3) 0.3390(3) 0.0231(6) Uani 1 1 d . . . . .
C22 C 0.4087(3) 0.2587(4) -0.0031(3) 0.0353(7) Uani 1 1 d . . . . .
H22A H 0.3242 0.2413 -0.0515 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.4350 0.1824 -0.0471 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.4669 0.3403 0.0043 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.1831(3) 0.2928(3) 0.3267(3) 0.0362(7) Uani 1 1 d . . . . .
H23A H 0.1658 0.3743 0.3384 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.1940 0.2889 0.4067 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.1130 0.2136 0.2604 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.6409(3) 0.3539(3) 0.4331(3) 0.0293(6) Uani 1 1 d . . . . .
H24A H 0.6646 0.2737 0.4055 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.6281 0.3790 0.5170 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.7077 0.4281 0.4381 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.6075(3) 0.7289(3) 0.3034(3) 0.0260(6) Uani 1 1 d . . . . .
C26 C 0.4862(3) 0.7170(3) 0.3044(3) 0.0259(6) Uani 1 1 d . . . . .
C27 C 0.4390(3) 0.8201(3) 0.3261(3) 0.0297(6) Uani 1 1 d . . . . .
C28 C 0.5180(3) 0.9429(3) 0.3483(3) 0.0291(6) Uani 1 1 d . . . . .
C29 C 0.6410(3) 0.9608(3) 0.3501(3) 0.0275(6) Uani 1 1 d . . . . .
C30 C 0.6820(3) 0.8536(3) 0.3287(3) 0.0276(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.902(3) . ?
Cu1 C25 1.922(3) . ?
F1 C26 1.354(3) . ?
F2 C27 1.334(4) . ?
F3 C28 1.344(3) . ?
F4 C29 1.340(4) . ?
F5 C30 1.357(4) . ?
O1 C2 1.204(4) . ?
O2 C4 1.194(4) . ?
N1 C1 1.354(4) . ?
N1 C2 1.411(4) . ?
N1 C7 1.456(3) . ?
N2 C1 1.354(4) . ?
N2 C4 1.424(4) . ?
N2 C16 1.449(4) . ?
C2 C3 1.513(4) . ?
C3 C4 1.517(4) . ?
C3 C5 1.545(4) . ?
C3 C6 1.527(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.390(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.505(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 C11 1.404(4) . ?
C10 C14 1.499(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 C15 1.510(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(4) . ?
C16 C21 1.390(4) . ?
C17 C18 1.386(4) . ?
C17 C22 1.504(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 C20 1.394(4) . ?
C19 C23 1.502(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 C24 1.505(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.374(4) . ?
C25 C30 1.372(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.385(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.387(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
C1 Cu1 C25 175.41(11) . . ?
C1 N1 C2 124.9(2) . . ?
C1 N1 C7 115.5(2) . . ?
C2 N1 C7 119.5(2) . . ?
C1 N2 C4 124.9(2) . . ?
C1 N2 C16 117.3(2) . . ?
C4 N2 C16 117.5(2) . . ?
N1 C1 Cu1 120.4(2) . . ?
N1 C1 N2 118.5(2) . . ?
N2 C1 Cu1 121.1(2) . . ?
O1 C2 N1 120.4(3) . . ?
O1 C2 C3 123.3(3) . . ?
N1 C2 C3 116.1(2) . . ?
C2 C3 C4 113.5(2) . . ?
C2 C3 C5 106.0(3) . . ?
C2 C3 C6 110.4(3) . . ?
C4 C3 C5 105.3(2) . . ?
C4 C3 C6 110.3(3) . . ?
C6 C3 C5 111.2(3) . . ?
O2 C4 N2 120.4(3) . . ?
O2 C4 C3 123.9(3) . . ?
N2 C4 C3 115.7(2) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 118.4(3) . . ?
C8 C7 C12 122.6(3) . . ?
C12 C7 N1 119.0(2) . . ?
C7 C8 C9 117.2(3) . . ?
C7 C8 C13 121.5(3) . . ?
C9 C8 C13 121.3(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.1(3) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 C14 121.6(3) . . ?
C11 C10 C14 120.0(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C15 121.1(3) . . ?
C11 C12 C7 118.1(3) . . ?
C11 C12 C15 120.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.7(2) . . ?
C21 C16 N2 118.4(2) . . ?
C21 C16 C17 122.9(3) . . ?
C16 C17 C22 121.6(3) . . ?
C18 C17 C16 117.0(3) . . ?
C18 C17 C22 121.5(3) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 C23 120.8(3) . . ?
C20 C19 C23 120.7(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.9(3) . . ?
C16 C21 C24 121.5(3) . . ?
C20 C21 C24 120.6(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Cu1 121.6(2) . . ?
C30 C25 Cu1 123.5(2) . . ?
C30 C25 C26 114.8(3) . . ?
F1 C26 C25 120.0(3) . . ?
F1 C26 C27 116.0(3) . . ?
C25 C26 C27 124.0(3) . . ?
F2 C27 C26 121.7(3) . . ?
F2 C27 C28 119.7(3) . . ?
C28 C27 C26 118.6(3) . . ?
F3 C28 C27 119.7(3) . . ?
F3 C28 C29 120.5(3) . . ?
C29 C28 C27 119.8(3) . . ?
F4 C29 C28 120.1(3) . . ?
F4 C29 C30 121.5(3) . . ?
C28 C29 C30 118.5(3) . . ?
F5 C30 C25 120.6(3) . . ?
F5 C30 C29 115.0(3) . . ?
C25 C30 C29 124.4(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
Cu1 C25 C26 F1 5.3(4) . . . . ?
Cu1 C25 C26 C27 -174.2(2) . . . . ?
Cu1 C25 C30 F5 -4.6(4) . . . . ?
Cu1 C25 C30 C29 173.5(2) . . . . ?
F1 C26 C27 F2 0.3(4) . . . . ?
F1 C26 C27 C28 -179.5(2) . . . . ?
F2 C27 C28 F3 -0.4(4) . . . . ?
F2 C27 C28 C29 179.2(3) . . . . ?
F3 C28 C29 F4 -0.3(4) . . . . ?
F3 C28 C29 C30 180.0(3) . . . . ?
F4 C29 C30 F5 -0.4(4) . . . . ?
F4 C29 C30 C25 -178.5(3) . . . . ?
O1 C2 C3 C4 156.0(3) . . . . ?
O1 C2 C3 C5 -89.0(3) . . . . ?
O1 C2 C3 C6 31.6(4) . . . . ?
N1 C2 C3 C4 -27.8(3) . . . . ?
N1 C2 C3 C5 87.3(3) . . . . ?
N1 C2 C3 C6 -152.1(3) . . . . ?
N1 C7 C8 C9 173.8(3) . . . . ?
N1 C7 C8 C13 -5.4(5) . . . . ?
N1 C7 C12 C11 -173.2(3) . . . . ?
N1 C7 C12 C15 6.3(4) . . . . ?
N2 C16 C17 C18 178.6(2) . . . . ?
N2 C16 C17 C22 -2.6(4) . . . . ?
N2 C16 C21 C20 -178.4(2) . . . . ?
N2 C16 C21 C24 1.7(4) . . . . ?
C1 N1 C2 O1 -167.5(3) . . . . ?
C1 N1 C2 C3 16.1(4) . . . . ?
C1 N1 C7 C8 -91.8(3) . . . . ?
C1 N1 C7 C12 85.8(3) . . . . ?
C1 N2 C4 O2 169.5(3) . . . . ?
C1 N2 C4 C3 -14.5(4) . . . . ?
C1 N2 C16 C17 90.0(3) . . . . ?
C1 N2 C16 C21 -90.0(3) . . . . ?
C2 N1 C1 Cu1 178.8(2) . . . . ?
C2 N1 C1 N2 -1.7(4) . . . . ?
C2 N1 C7 C8 92.8(3) . . . . ?
C2 N1 C7 C12 -89.7(3) . . . . ?
C2 C3 C4 O2 -157.2(3) . . . . ?
C2 C3 C4 N2 26.9(3) . . . . ?
C4 N2 C1 Cu1 -179.66(19) . . . . ?
C4 N2 C1 N1 0.9(4) . . . . ?
C4 N2 C16 C17 -95.7(3) . . . . ?
C4 N2 C16 C21 84.3(3) . . . . ?
C5 C3 C4 O2 87.3(4) . . . . ?
C5 C3 C4 N2 -88.6(3) . . . . ?
C6 C3 C4 O2 -32.8(4) . . . . ?
C6 C3 C4 N2 151.3(3) . . . . ?
C7 N1 C1 Cu1 3.6(3) . . . . ?
C7 N1 C1 N2 -176.9(2) . . . . ?
C7 N1 C2 O1 7.5(4) . . . . ?
C7 N1 C2 C3 -168.9(2) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C7 C12 C11 4.3(5) . . . . ?
C8 C7 C12 C15 -176.3(3) . . . . ?
C8 C9 C10 C11 3.3(5) . . . . ?
C8 C9 C10 C14 -175.1(3) . . . . ?
C9 C10 C11 C12 -2.6(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C10 C11 C12 C15 179.5(3) . . . . ?
C12 C7 C8 C9 -3.6(5) . . . . ?
C12 C7 C8 C13 177.2(3) . . . . ?
C13 C8 C9 C10 179.0(3) . . . . ?
C14 C10 C11 C12 175.8(3) . . . . ?
C16 N2 C1 Cu1 -5.9(3) . . . . ?
C16 N2 C1 N1 174.7(2) . . . . ?
C16 N2 C4 O2 -4.3(4) . . . . ?
C16 N2 C4 C3 171.8(2) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
C17 C16 C21 C24 -178.3(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C17 C18 C19 C23 179.2(3) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 -0.8(4) . . . . ?
C19 C20 C21 C24 179.1(3) . . . . ?
C21 C16 C17 C18 -1.4(4) . . . . ?
C21 C16 C17 C22 177.4(3) . . . . ?
C22 C17 C18 C19 -178.5(3) . . . . ?
C23 C19 C20 C21 -179.0(3) . . . . ?
C25 C26 C27 F2 179.9(3) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C25 C30 F5 179.9(2) . . . . ?
C26 C25 C30 C29 -2.0(4) . . . . ?
C26 C27 C28 F3 179.4(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 F4 -179.9(3) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 F5 179.4(3) . . . . ?
C28 C29 C30 C25 1.2(5) . . . . ?
C30 C25 C26 F1 -179.2(2) . . . . ?
C30 C25 C26 C27 1.4(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_k14mkw1
_database_code_depnum_ccdc_archive 'CCDC 1480900'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H43 Cu N2 O3 Si'
_chemical_formula_sum            'C42 H43 Cu N2 O3 Si'
_chemical_formula_weight         715.41
_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'
Cu Cu 0.3201 1.2651 '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                   17.4890(3)
_cell_length_b                   8.9910(2)
_cell_length_c                   24.5070(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.8380(10)
_cell_angle_gamma                90
_cell_volume                     3688.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23404
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15873
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.560
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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                6356
_reflns_number_total             8168
_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       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.035
_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)+(0.0392P)²+2.0244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1038
_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:
 C7(H7), C9(H9), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C)
;
_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
Cu1 Cu 0.78073(2) 0.43953(3) -0.04719(2) 0.02438(8) Uani 1 1 d . . . . .
Si1 Si 0.77585(4) 0.38083(7) -0.17355(2) 0.02619(14) Uani 1 1 d . . . . .
O1 O 0.79687(9) 0.34363(17) -0.10713(6) 0.0316(3) Uani 1 1 d . . . . .
O4 O 0.83100(10) 0.85300(18) 0.10091(7) 0.0369(4) Uani 1 1 d . . . . .
O5 O 0.62504(11) 0.5230(2) 0.09517(8) 0.0431(4) Uani 1 1 d . . . . .
N1 N 0.70530(10) 0.4894(2) 0.03783(7) 0.0254(4) Uani 1 1 d . . . . .
N2 N 0.80776(10) 0.65466(19) 0.04009(7) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.76429(12) 0.5351(2) 0.01571(9) 0.0240(4) Uani 1 1 d . . . . .
C2 C 0.68548(14) 0.5568(2) 0.08436(9) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.74781(14) 0.6609(3) 0.12046(9) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.79770(13) 0.7361(2) 0.08756(9) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.65540(13) 0.3669(2) 0.00909(9) 0.0284(5) Uani 1 1 d . . . . .
C6 C 0.59126(13) 0.3957(3) -0.03873(10) 0.0325(5) Uani 1 1 d . . . . .
C7 C 0.54688(14) 0.2744(3) -0.06641(11) 0.0389(6) Uani 1 1 d . . . . .
H7 H 0.5031 0.2913 -0.0994 0.047 Uiso 1 1 calc R . . . .
C8 C 0.56483(15) 0.1297(3) -0.04714(12) 0.0412(6) Uani 1 1 d . . . . .
C9 C 0.62760(15) 0.1079(3) 0.00204(12) 0.0398(6) Uani 1 1 d . . . . .
H9 H 0.6393 0.0096 0.0162 0.048 Uiso 1 1 calc R . . . .
C10 C 0.67394(14) 0.2243(3) 0.03129(10) 0.0329(5) Uani 1 1 d . . . . .
C11 C 0.57070(16) 0.5520(3) -0.06019(12) 0.0449(6) Uani 1 1 d . . . . .
H11A H 0.5661 0.6154 -0.0287 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.5198 0.5516 -0.0904 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.6128 0.5907 -0.0753 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.51937(19) -0.0015(3) -0.07904(15) 0.0587(8) Uani 1 1 d . . . . .
H12A H 0.5526 -0.0537 -0.0990 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.4703 0.0335 -0.1068 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.5057 -0.0695 -0.0521 0.088 Uiso 1 1 calc GR . . . .
C13 C 0.74204(16) 0.1977(3) 0.08482(11) 0.0435(6) Uani 1 1 d . . . . .
H13A H 0.7492 0.0906 0.0917 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.7298 0.2450 0.1173 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.7913 0.2405 0.0801 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.80652(16) 0.5609(3) 0.16544(10) 0.0408(6) Uani 1 1 d . . . . .
H14A H 0.8318 0.4893 0.1460 0.061 Uiso 1 1 calc GR . . . .
H14B H 0.7770 0.5074 0.1878 0.061 Uiso 1 1 calc GR . . . .
H14C H 0.8477 0.6232 0.1909 0.061 Uiso 1 1 calc GR . . . .
C15 C 0.70826(17) 0.7766(3) 0.14978(11) 0.0433(6) Uani 1 1 d . . . . .
H15A H 0.7497 0.8355 0.1765 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.6757 0.7255 0.1705 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.6742 0.8423 0.1209 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.86906(12) 0.7091(2) 0.01521(9) 0.0251(4) Uani 1 1 d . . . . .
C17 C 0.94659(13) 0.6556(2) 0.03798(9) 0.0281(5) Uani 1 1 d . . . . .
C18 C 1.00477(14) 0.7108(3) 0.01479(10) 0.0322(5) Uani 1 1 d . . . . .
H18 H 1.0582 0.6766 0.0295 0.039 Uiso 1 1 calc R . . . .
C19 C 0.98704(14) 0.8142(3) -0.02912(10) 0.0333(5) Uani 1 1 d . . . . .
C20 C 0.90867(14) 0.8646(3) -0.04998(9) 0.0329(5) Uani 1 1 d . . . . .
H20 H 0.8961 0.9354 -0.0800 0.039 Uiso 1 1 calc R . . . .
C21 C 0.84823(13) 0.8143(2) -0.02822(9) 0.0295(5) Uani 1 1 d . . . . .
C22 C 0.96674(14) 0.5434(3) 0.08523(10) 0.0349(5) Uani 1 1 d . . . . .
H22A H 1.0222 0.5106 0.0920 0.052 Uiso 1 1 calc GR . . . .
H22B H 0.9309 0.4577 0.0745 0.052 Uiso 1 1 calc GR . . . .
H22C H 0.9603 0.5885 0.1200 0.052 Uiso 1 1 calc GR . . . .
C23 C 1.05026(16) 0.8702(3) -0.05480(12) 0.0450(6) Uani 1 1 d . . . . .
H23A H 1.1033 0.8455 -0.0295 0.067 Uiso 1 1 calc GR . . . .
H23B H 1.0455 0.9784 -0.0596 0.067 Uiso 1 1 calc GR . . . .
H23C H 1.0431 0.8232 -0.0920 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.76469(15) 0.8735(3) -0.05097(11) 0.0442(6) Uani 1 1 d . . . . .
H24A H 0.7293 0.7939 -0.0710 0.066 Uiso 1 1 calc GR . . . .
H24B H 0.7642 0.9554 -0.0775 0.066 Uiso 1 1 calc GR . . . .
H24C H 0.7461 0.9098 -0.0193 0.066 Uiso 1 1 calc GR . . . .
C25 C 0.76447(16) 0.5852(3) -0.18942(10) 0.0353(5) Uani 1 1 d . . . . .
C26 C 0.68948(19) 0.6533(3) -0.20163(12) 0.0480(7) Uani 1 1 d . . . . .
H26 H 0.6435 0.5938 -0.2047 0.058 Uiso 1 1 calc R . . . .
C27 C 0.6808(2) 0.8058(4) -0.20931(13) 0.0647(10) Uani 1 1 d . . . . .
H27 H 0.6294 0.8500 -0.2171 0.078 Uiso 1 1 calc R . . . .
C28 C 0.7473(3) 0.8937(3) -0.20560(12) 0.0666(11) Uani 1 1 d . . . . .
H28 H 0.7416 0.9982 -0.2109 0.080 Uiso 1 1 calc R . . . .
C29 C 0.8218(2) 0.8290(3) -0.19429(11) 0.0572(9) Uani 1 1 d . . . . .
H29 H 0.8673 0.8889 -0.1923 0.069 Uiso 1 1 calc R . . . .
C30 C 0.83025(18) 0.6768(3) -0.18583(10) 0.0428(6) Uani 1 1 d . . . . .
H30 H 0.8820 0.6338 -0.1774 0.051 Uiso 1 1 calc R . . . .
C31 C 0.85705(13) 0.3081(2) -0.20282(9) 0.0278(5) Uani 1 1 d . . . . .
C32 C 0.86579(15) 0.3519(3) -0.25553(10) 0.0377(6) Uani 1 1 d . . . . .
H32 H 0.8302 0.4236 -0.2777 0.045 Uiso 1 1 calc R . . . .
C33 C 0.92547(18) 0.2924(3) -0.27608(12) 0.0499(7) Uani 1 1 d . . . . .
H33 H 0.9299 0.3230 -0.3122 0.060 Uiso 1 1 calc R . . . .
C34 C 0.97801(17) 0.1898(3) -0.24459(13) 0.0510(7) Uani 1 1 d . . . . .
H34 H 1.0186 0.1492 -0.2588 0.061 Uiso 1 1 calc R . . . .
C35 C 0.97171(16) 0.1456(3) -0.19220(13) 0.0477(7) Uani 1 1 d . . . . .
H35 H 1.0083 0.0753 -0.1701 0.057 Uiso 1 1 calc R . . . .
C36 C 0.91184(14) 0.2041(3) -0.17183(10) 0.0344(5) Uani 1 1 d . . . . .
H36 H 0.9080 0.1723 -0.1357 0.041 Uiso 1 1 calc R . . . .
C37 C 0.67924(13) 0.2918(2) -0.21521(10) 0.0301(5) Uani 1 1 d . . . . .
C38 C 0.65689(16) 0.2879(3) -0.27464(11) 0.0436(6) Uani 1 1 d . . . . .
H38 H 0.6907 0.3328 -0.2940 0.052 Uiso 1 1 calc R . . . .
C39 C 0.58669(16) 0.2203(3) -0.30631(12) 0.0523(7) Uani 1 1 d . . . . .
H39 H 0.5727 0.2198 -0.3468 0.063 Uiso 1 1 calc R . . . .
C40 C 0.53762(17) 0.1543(4) -0.27856(14) 0.0623(9) Uani 1 1 d . . . . .
H40 H 0.4901 0.1058 -0.2998 0.075 Uiso 1 1 calc R . . . .
C41 C 0.55727(18) 0.1584(4) -0.22017(15) 0.0685(10) Uani 1 1 d . . . . .
H41 H 0.5226 0.1147 -0.2012 0.082 Uiso 1 1 calc R . . . .
C42 C 0.62766(16) 0.2262(3) -0.18859(12) 0.0490(7) Uani 1 1 d . . . . .
H42 H 0.6407 0.2277 -0.1482 0.059 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
Cu1 O1 1.7949(14) . ?
Cu1 C1 1.858(2) . ?
Si1 O1 1.5968(16) . ?
Si1 C25 1.877(2) . ?
Si1 C31 1.884(2) . ?
Si1 C37 1.881(2) . ?
O4 C4 1.200(3) . ?
O5 C2 1.201(3) . ?
N1 C1 1.360(3) . ?
N1 C2 1.420(3) . ?
N1 C5 1.454(3) . ?
N2 C1 1.352(3) . ?
N2 C4 1.428(3) . ?
N2 C16 1.463(3) . ?
C2 C3 1.513(3) . ?
C3 C4 1.509(3) . ?
C3 C14 1.556(3) . ?
C3 C15 1.538(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.394(3) . ?
C6 C7 1.395(3) . ?
C6 C11 1.507(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 C9 1.389(4) . ?
C8 C12 1.508(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 C13 1.514(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.394(3) . ?
C16 C21 1.392(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.499(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 C20 1.392(3) . ?
C19 C23 1.508(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C21 C24 1.502(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(4) . ?
C25 C30 1.397(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 C36 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C42 1.388(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(4) . ?
C42 H42 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
O1 Cu1 C1 178.79(8) . . ?
O1 Si1 C25 113.30(9) . . ?
O1 Si1 C31 109.83(9) . . ?
O1 Si1 C37 111.68(9) . . ?
C25 Si1 C31 107.89(10) . . ?
C25 Si1 C37 106.23(11) . . ?
C37 Si1 C31 107.67(10) . . ?
Si1 O1 Cu1 133.58(10) . . ?
C1 N1 C2 125.50(19) . . ?
C1 N1 C5 116.98(17) . . ?
C2 N1 C5 117.40(17) . . ?
C1 N2 C4 125.56(18) . . ?
C1 N2 C16 117.91(17) . . ?
C4 N2 C16 116.51(17) . . ?
N1 C1 Cu1 120.56(15) . . ?
N2 C1 Cu1 122.13(15) . . ?
N2 C1 N1 117.27(18) . . ?
O5 C2 N1 120.3(2) . . ?
O5 C2 C3 124.0(2) . . ?
N1 C2 C3 115.56(18) . . ?
C2 C3 C14 105.83(19) . . ?
C2 C3 C15 110.3(2) . . ?
C4 C3 C2 113.28(18) . . ?
C4 C3 C14 105.81(19) . . ?
C4 C3 C15 110.77(19) . . ?
C15 C3 C14 110.69(19) . . ?
O4 C4 N2 120.4(2) . . ?
O4 C4 C3 123.8(2) . . ?
N2 C4 C3 115.61(19) . . ?
C6 C5 N1 119.4(2) . . ?
C6 C5 C10 122.6(2) . . ?
C10 C5 N1 117.9(2) . . ?
C5 C6 C7 117.6(2) . . ?
C5 C6 C11 121.3(2) . . ?
C7 C6 C11 121.1(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 118.1(2) . . ?
C7 C8 C12 121.5(3) . . ?
C9 C8 C12 120.3(3) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 H9 118.7 . . ?
C5 C10 C13 121.3(2) . . ?
C9 C10 C5 117.2(2) . . ?
C9 C10 C13 121.6(2) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C15 H15A 109.5 . . ?
C3 C15 H15B 109.5 . . ?
C3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 117.61(19) . . ?
C21 C16 N2 119.02(19) . . ?
C21 C16 C17 123.3(2) . . ?
C16 C17 C22 121.7(2) . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C22 121.3(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 118.5(2) . . ?
C18 C19 C23 121.4(2) . . ?
C20 C19 C23 120.1(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(2) . . ?
C21 C20 H20 119.0 . . ?
C16 C21 C24 122.4(2) . . ?
C20 C21 C16 117.0(2) . . ?
C20 C21 C24 120.6(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si1 120.6(2) . . ?
C30 C25 Si1 121.9(2) . . ?
C30 C25 C26 117.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 Si1 123.34(18) . . ?
C36 C31 Si1 119.98(17) . . ?
C36 C31 C32 116.7(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 121.9(2) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 Si1 120.90(18) . . ?
C42 C37 Si1 121.97(18) . . ?
C42 C37 C38 117.1(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(3) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 121.0(3) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 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
Si1 C25 C26 C27 175.2(2) . . . . ?
Si1 C25 C30 C29 -176.09(19) . . . . ?
Si1 C31 C32 C33 -178.35(19) . . . . ?
Si1 C31 C36 C35 178.85(19) . . . . ?
Si1 C37 C38 C39 178.7(2) . . . . ?
Si1 C37 C42 C41 -178.7(2) . . . . ?
O1 Si1 C25 C26 -92.4(2) . . . . ?
O1 Si1 C25 C30 83.2(2) . . . . ?
O1 Si1 C31 C32 -164.78(18) . . . . ?
O1 Si1 C31 C36 16.0(2) . . . . ?
O1 Si1 C37 C38 -168.55(19) . . . . ?
O1 Si1 C37 C42 10.8(2) . . . . ?
O5 C2 C3 C4 -155.4(2) . . . . ?
O5 C2 C3 C14 89.1(3) . . . . ?
O5 C2 C3 C15 -30.6(3) . . . . ?
N1 C2 C3 C4 29.4(3) . . . . ?
N1 C2 C3 C14 -86.1(2) . . . . ?
N1 C2 C3 C15 154.20(19) . . . . ?
N1 C5 C6 C7 177.43(19) . . . . ?
N1 C5 C6 C11 -2.1(3) . . . . ?
N1 C5 C10 C9 -177.55(19) . . . . ?
N1 C5 C10 C13 2.1(3) . . . . ?
N2 C16 C17 C18 -178.58(18) . . . . ?
N2 C16 C17 C22 1.6(3) . . . . ?
N2 C16 C21 C20 179.02(18) . . . . ?
N2 C16 C21 C24 -0.5(3) . . . . ?
C1 N1 C2 O5 168.5(2) . . . . ?
C1 N1 C2 C3 -16.1(3) . . . . ?
C1 N1 C5 C6 -83.0(2) . . . . ?
C1 N1 C5 C10 97.5(2) . . . . ?
C1 N2 C4 O4 -169.1(2) . . . . ?
C1 N2 C4 C3 14.5(3) . . . . ?
C1 N2 C16 C17 -93.1(2) . . . . ?
C1 N2 C16 C21 89.0(2) . . . . ?
C2 N1 C1 Cu1 -177.71(16) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C2 N1 C5 C6 93.4(2) . . . . ?
C2 N1 C5 C10 -86.1(2) . . . . ?
C2 C3 C4 O4 155.1(2) . . . . ?
C2 C3 C4 N2 -28.7(3) . . . . ?
C4 N2 C1 Cu1 178.53(15) . . . . ?
C4 N2 C1 N1 0.8(3) . . . . ?
C4 N2 C16 C17 88.5(2) . . . . ?
C4 N2 C16 C21 -89.3(2) . . . . ?
C5 N1 C1 Cu1 -1.7(2) . . . . ?
C5 N1 C1 N2 176.06(18) . . . . ?
C5 N1 C2 O5 -7.5(3) . . . . ?
C5 N1 C2 C3 167.88(18) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C5 C10 C9 2.9(3) . . . . ?
C6 C5 C10 C13 -177.4(2) . . . . ?
C6 C7 C8 C9 1.8(4) . . . . ?
C6 C7 C8 C12 -176.7(2) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C8 C9 C10 C13 180.0(2) . . . . ?
C10 C5 C6 C7 -3.1(3) . . . . ?
C10 C5 C6 C11 177.4(2) . . . . ?
C11 C6 C7 C8 -179.8(2) . . . . ?
C12 C8 C9 C10 176.6(2) . . . . ?
C14 C3 C4 O4 -89.4(3) . . . . ?
C14 C3 C4 N2 86.8(2) . . . . ?
C15 C3 C4 O4 30.6(3) . . . . ?
C15 C3 C4 N2 -153.20(19) . . . . ?
C16 N2 C1 Cu1 0.3(3) . . . . ?
C16 N2 C1 N1 -177.37(17) . . . . ?
C16 N2 C4 O4 9.2(3) . . . . ?
C16 N2 C4 C3 -167.23(18) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C17 C16 C21 C24 -178.2(2) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C23 -178.5(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C16 -0.8(3) . . . . ?
C19 C20 C21 C24 178.7(2) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C21 C16 C17 C22 179.3(2) . . . . ?
C22 C17 C18 C19 179.7(2) . . . . ?
C23 C19 C20 C21 179.0(2) . . . . ?
C25 Si1 O1 Cu1 24.41(18) . . . . ?
C25 Si1 C31 C32 -40.8(2) . . . . ?
C25 Si1 C31 C36 139.89(18) . . . . ?
C25 Si1 C37 C38 67.5(2) . . . . ?
C25 Si1 C37 C42 -113.2(2) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C25 C30 C29 -0.3(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C25 1.1(4) . . . . ?
C30 C25 C26 C27 -0.6(4) . . . . ?
C31 Si1 O1 Cu1 145.13(13) . . . . ?
C31 Si1 C25 C26 145.8(2) . . . . ?
C31 Si1 C25 C30 -38.6(2) . . . . ?
C31 Si1 C37 C38 -47.9(2) . . . . ?
C31 Si1 C37 C42 131.4(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C37 Si1 O1 Cu1 -95.50(15) . . . . ?
C37 Si1 C25 C26 30.6(2) . . . . ?
C37 Si1 C25 C30 -153.79(19) . . . . ?
C37 Si1 C31 C32 73.4(2) . . . . ?
C37 Si1 C31 C36 -105.84(19) . . . . ?
C37 C38 C39 C40 -0.4(4) . . . . ?
C38 C37 C42 C41 0.6(4) . . . . ?
C38 C39 C40 C41 1.5(5) . . . . ?
C39 C40 C41 C42 -1.5(5) . . . . ?
C40 C41 C42 C37 0.4(5) . . . . ?
C42 C37 C38 C39 -0.6(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

#===end

