# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_9737_CuL1_PF6
_database_code_depnum_ccdc_archive 'CCDC 2359098'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         
'C51 H54 Cu N4 O6, F6 P, 0.55(C4 H10 O), 0.4(C2 H3 N)'
_chemical_formula_sum            'C54 H60.70 Cu F6 N4.40 O6.55 P'
_chemical_formula_weight         1084.68

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'
P P 0.1023 0.0942 '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                   11.8395(6)
_cell_length_b                   14.4553(7)
_cell_length_c                   15.7362(8)
_cell_angle_alpha                70.349(2)
_cell_angle_beta                 82.732(2)
_cell_angle_gamma                88.868(2)
_cell_volume                     2515.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9047
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.385
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9133
_reflns_number_total             11588
_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       'Bruker SAINT v8.34A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         11588
_refine_ls_number_restraints     898
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.036
_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)+(0.0718P)²+2.3525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cu1' \\sim N1 \\sim N1' \\sim N3 \\sim N3' \\sim N4 \\sim N4' \\sim
C39 \\sim C40 \\sim C40' \\sim C41 \\sim C41' \\sim C42 \\sim C42' \\sim C43
\\sim C43' \\sim C44 \\sim C44' \\sim C45 \\sim C45' \\sim C46 \\sim C46' \\sim
C47 \\sim C47' \\sim C48 \\sim C48' \\sim C49 \\sim C49' \\sim C50 \\sim C50'
\\sim C51 \\sim C51': within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
N5' \\sim C52' \\sim C53': within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
O7 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim O7' \\sim C54' \\sim C55'
\\sim C56' \\sim C57' \\sim O8 \\sim C56 \\sim C57 \\sim C58 \\sim C60: within
2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
O5 \\sim C38 \\sim C38': within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
P1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim P1' \\sim F1'
\\sim F2' \\sim F3' \\sim F4' \\sim F5' \\sim F6': within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O8) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C54')
\\sim Ueq, Uanis(O7') \\sim Ueq, Uanis(C55') \\sim Ueq, Uanis(C56') \\sim Ueq,
Uanis(C57') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{Cu1, N1, N3, N4, C46, C47, C48, C49, C50, C51} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cu1', N1', N3', N4', C46', C47', C48', C49', C50', C51'}
4. Others
 Fixed Sof: Cu1(0.6) N1(0.6) H1(0.6) N3(0.6) H3(0.6) N4(0.6) C46(0.6)
 H46A(0.6) H46B(0.6) C47(0.6) H47A(0.6) H47B(0.6) C48(0.6) H48A(0.6) H48B(0.6)
 C49(0.6) H49A(0.6) H49B(0.6) C50(0.6) H50A(0.6) H50B(0.6) C51(0.6) H51A(0.6)
 H51B(0.6) Cu1'(0.4) N1'(0.4) H1'(0.4) N3'(0.4) H3'(0.4) N4'(0.4) C46'(0.4)
 H46C(0.4) H46D(0.4) C47'(0.4) H47C(0.4) H47D(0.4) C48'(0.4) H48C(0.4)
 H48D(0.4) C49'(0.4) H49C(0.4) H49D(0.4) C50'(0.4) H50C(0.4) H50D(0.4)
 C51'(0.4) H51C(0.4) H51D(0.4) H2A(0.6) H2B(0.4) H15A(0.6) H15B(0.6) H15C(0.4)
 H15D(0.4) C38(0.6) H38A(0.6) H38B(0.6) H38C(0.6) C38'(0.4) H38D(0.4) H38E(0.4)
 H38F(0.4) C40(0.6) H40(0.6) C40'(0.4) H40'(0.4) C41(0.6) H41(0.6) C41'(0.4)
 H41'(0.4) C42(0.6) C42'(0.4) C43(0.6) H43(0.6) C43'(0.4) H43'(0.4) C44(0.6)
 H44(0.6) C44'(0.4) H44'(0.4) C45(0.6) H45A(0.6) H45B(0.6) C45'(0.4) H45C(0.4)
 H45D(0.4) P1(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6) F6(0.6) P1'(0.4)
 F1'(0.4) F2'(0.4) F3'(0.4) F4'(0.4) F5'(0.4) F6'(0.4) C53(0.1) H53A(0.1)
 H53B(0.1) O7(0.1) C52(0.1) H52A(0.1) H52B(0.1) H52C(0.1) C54(0.1) H54A(0.1)
 H54B(0.1) C55(0.1) H55A(0.1) H55B(0.1) H55C(0.1) O7'(0.2) C54'(0.2) H54C(0.2)
 H54D(0.2) H54E(0.2) C55'(0.2) H55D(0.2) H55E(0.2) C56'(0.2) H56A(0.2)
 H56B(0.2) C57'(0.2) H57A(0.2) H57B(0.2) H57C(0.2) O8(0.25) C56(0.25)
 H56C(0.25) H56D(0.25) H56E(0.25) C57(0.25) H57D(0.25) H57E(0.25) C58(0.25)
 H58A(0.25) H58B(0.25) C60(0.25) H60A(0.25) H60B(0.25) H60C(0.25) N5'(0.4)
 C52'(0.4) C53'(0.4) H53C(0.4) H53D(0.4) H53E(0.4)
5.a Free rotating group:
 C53(O7,C52,C54,C55), O7'(C54',C55',C56',C57'), O8(C56,C57,C58,C60), N5'(C52',
 C53')
5.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), N1'(H1'), N3'(H3'), N2(H2A), N2(H2B)
5.c Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C46'(H46C,H46D), C47'(H47C,H47D), C48'(H48C,H48D),
 C49'(H49C,H49D), C50'(H50C,H50D), C51'(H51C,H51D), C1(H1A,H1B), C15(H15A,H15B),
  C15(H15C,H15D), C16(H16A,H16B), C30(H30A,H30B), C31(H31A,H31B), C45(H45A,
 H45B), C45'(H45C,H45D), C53(H53A,H53B), C54(H54A,H54B), C55'(H55D,H55E),
 C56'(H56A,H56B), C57(H57D,H57E), C58(H58A,H58B)
5.d Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C55(H55A,H55B,H55C)
5.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C11(H11), C13(H13), C14(H14), C19(H19), C22(H22),
 C25(H25), C26(H26), C28(H28), C29(H29), C34(H34), C37(H37), C40(H40),
 C40'(H40'), C41(H41), C41'(H41'), C43(H43), C43'(H43'), C44(H44), C44'(H44')
5.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C38'(H38D,H38E,
 H38F), C54'(H54C,H54D,H54E), C57'(H57A,H57B,H57C), C56(H56C,H56D,H56E),
 C60(H60A,H60B,H60C), C53'(H53C,H53D,H53E)
;
_atom_sites_solution_hydrogens   geom
_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 0.87127(13) 0.69666(17) 0.19926(17) 0.0249(3) Uani 0.6 1 d D U P A 1
N1 N 0.7237(4) 0.7462(4) 0.1364(3) 0.0290(9) Uani 0.6 1 d D U P A 1
H1 H 0.664606 0.758718 0.182327 0.035 Uiso 0.6 1 calc R U P A 1
N3 N 1.0315(4) 0.6892(3) 0.1303(4) 0.0267(9) Uani 0.6 1 d D U P A 1
H3 H 1.020893 0.698829 0.065833 0.032 Uiso 0.6 1 calc R U P A 1
N4 N 0.9100(3) 0.8565(3) 0.1564(3) 0.0261(8) Uani 0.6 1 d D U P A 1
C46 C 0.7618(4) 0.8427(3) 0.0661(3) 0.0332(9) Uani 0.6 1 d D U P A 1
H46A H 0.695589 0.876229 0.037499 0.040 Uiso 0.6 1 calc R U P A 1
H46B H 0.817290 0.831617 0.018065 0.040 Uiso 0.6 1 calc R U P A 1
C47 C 0.8162(4) 0.9066(3) 0.1088(3) 0.0312(8) Uani 0.6 1 d D U P A 1
H47A H 0.845069 0.968654 0.061014 0.037 Uiso 0.6 1 calc R U P A 1
H47B H 0.758361 0.923291 0.152314 0.037 Uiso 0.6 1 calc R U P A 1
C48 C 0.8263(6) 0.8120(7) 0.3161(6) 0.0286(12) Uani 0.6 1 d D U P A 1
H48A H 0.827945 0.825874 0.373347 0.034 Uiso 0.6 1 calc R U P A 1
H48B H 0.749517 0.826416 0.296951 0.034 Uiso 0.6 1 calc R U P A 1
C49 C 0.9167(4) 0.8750(4) 0.2420(4) 0.0269(10) Uani 0.6 1 d D U P A 1
H49A H 0.904040 0.945394 0.233048 0.032 Uiso 0.6 1 calc R U P A 1
H49B H 0.993330 0.858788 0.260936 0.032 Uiso 0.6 1 calc R U P A 1
C50 C 1.0920(4) 0.7792(3) 0.1299(3) 0.0282(9) Uani 0.6 1 d D U P A 1
H50A H 1.164799 0.789208 0.088998 0.034 Uiso 0.6 1 calc R U P A 1
H50B H 1.109680 0.770105 0.191995 0.034 Uiso 0.6 1 calc R U P A 1
C51 C 1.0199(4) 0.8687(3) 0.0983(3) 0.0272(8) Uani 0.6 1 d D U P A 1
H51A H 1.061275 0.927031 0.099454 0.033 Uiso 0.6 1 calc R U P A 1
H51B H 1.006340 0.880137 0.034818 0.033 Uiso 0.6 1 calc R U P A 1
Cu1' Cu 0.90316(19) 0.6871(2) 0.1981(3) 0.0272(5) Uani 0.4 1 d D U P A 2
N1' N 0.7635(6) 0.7454(7) 0.1268(6) 0.0328(13) Uani 0.4 1 d D U P A 2
H1' H 0.715077 0.771448 0.170068 0.039 Uiso 0.4 1 calc R U P A 2
N3' N 1.0645(6) 0.6705(6) 0.1373(6) 0.0250(12) Uani 0.4 1 d D U P A 2
H3' H 1.058691 0.684042 0.071388 0.030 Uiso 0.4 1 calc R U P A 2
N4' N 0.9538(5) 0.8463(5) 0.1536(5) 0.0277(10) Uani 0.4 1 d D U P A 2
C46' C 0.8129(7) 0.8373(5) 0.0541(5) 0.0355(12) Uani 0.4 1 d D U P A 2
H46C H 0.752111 0.874367 0.020206 0.043 Uiso 0.4 1 calc R U P A 2
H46D H 0.870365 0.820267 0.010656 0.043 Uiso 0.4 1 calc R U P A 2
C47' C 0.8687(7) 0.9004(5) 0.0993(5) 0.0335(11) Uani 0.4 1 d D U P A 2
H47C H 0.904746 0.959717 0.051743 0.040 Uiso 0.4 1 calc R U P A 2
H47D H 0.809475 0.921933 0.138446 0.040 Uiso 0.4 1 calc R U P A 2
C48' C 0.8565(9) 0.8121(11) 0.3083(9) 0.0273(16) Uani 0.4 1 d D U P A 2
H48C H 0.859555 0.826393 0.365318 0.033 Uiso 0.4 1 calc R U P A 2
H48D H 0.784428 0.838434 0.284997 0.033 Uiso 0.4 1 calc R U P A 2
C49' C 0.9551(7) 0.8665(7) 0.2393(6) 0.0278(13) Uani 0.4 1 d D U P A 2
H49C H 0.948984 0.938000 0.227615 0.033 Uiso 0.4 1 calc R U P A 2
H49D H 1.027977 0.845119 0.263676 0.033 Uiso 0.4 1 calc R U P A 2
C50' C 1.1295(6) 0.7556(5) 0.1434(5) 0.0285(12) Uani 0.4 1 d D U P A 2
H50C H 1.206617 0.760433 0.109252 0.034 Uiso 0.4 1 calc R U P A 2
H50D H 1.137900 0.745012 0.207781 0.034 Uiso 0.4 1 calc R U P A 2
C51' C 1.0679(6) 0.8494(5) 0.1047(5) 0.0291(11) Uani 0.4 1 d D U P A 2
H51C H 1.112303 0.905063 0.108095 0.035 Uiso 0.4 1 calc R U P A 2
H51D H 1.061959 0.860671 0.039777 0.035 Uiso 0.4 1 calc R U P A 2
O1 O 0.49571(15) 0.35256(14) 0.49433(12) 0.0386(4) Uani 1 1 d . . . . .
O2 O 0.42938(14) 0.35297(15) 0.33877(13) 0.0423(4) Uani 1 1 d . . . . .
O3 O 1.10068(14) 0.25268(13) 0.45383(12) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.93372(13) 0.27518(10) 0.57914(10) 0.0257(3) Uani 1 1 d . . . . .
O5 O 0.74000(16) 0.26430(17) 0.04791(12) 0.0488(5) Uani 1 1 d . U . . .
O6 O 0.95387(13) 0.26642(11) 0.08700(10) 0.0278(3) Uani 1 1 d . . . . .
N2 N 0.85377(17) 0.70519(13) 0.33000(12) 0.0274(4) Uani 1 1 d . . . . .
H2A H 0.927137 0.688732 0.356373 0.033 Uiso 0.6 1 calc R U P A 1
H2B H 0.922000 0.683264 0.362500 0.033 Uiso 0.4 1 calc R U P A 2
C1 C 0.6097(2) 0.03980(19) 0.35730(17) 0.0386(6) Uani 1 1 d . . . . .
H1A H 0.545387 0.023244 0.329983 0.046 Uiso 1 1 calc R U . . .
H1B H 0.633860 -0.021325 0.401954 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5725(2) 0.11372(18) 0.40446(16) 0.0338(5) Uani 1 1 d . . . . .
C3 C 0.6046(2) 0.11158(17) 0.48754(16) 0.0309(5) Uani 1 1 d . . . . .
C4 C 0.57380(19) 0.18878(18) 0.52130(16) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.590796 0.184183 0.579972 0.037 Uiso 1 1 calc R U . . .
C5 C 0.51968(19) 0.27068(19) 0.47130(16) 0.0333(5) Uani 1 1 d . . . . .
C6 C 0.48744(19) 0.2718(2) 0.38815(17) 0.0351(5) Uani 1 1 d . . . . .
C7 C 0.5106(2) 0.1942(2) 0.35758(17) 0.0369(6) Uani 1 1 d . . . . .
H7 H 0.483739 0.195135 0.302902 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5409(2) 0.3589(2) 0.57279(18) 0.0397(6) Uani 1 1 d . . . . .
H8A H 0.623827 0.352891 0.564878 0.060 Uiso 1 1 calc R U . . .
H8B H 0.507690 0.305762 0.627092 0.060 Uiso 1 1 calc R U . . .
H8C H 0.521944 0.422424 0.579910 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4427(2) 0.5232(2) 0.26250(18) 0.0422(6) Uani 1 1 d . . . . .
H9 H 0.367280 0.527848 0.289530 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4951(2) 0.4341(2) 0.28316(16) 0.0335(5) Uani 1 1 d . . . . .
C11 C 0.5006(3) 0.6061(2) 0.20203(18) 0.0437(6) Uani 1 1 d . . . . .
H11 H 0.464310 0.667708 0.187980 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6115(2) 0.60109(19) 0.16108(16) 0.0366(5) Uani 1 1 d . . . . .
C13 C 0.6631(2) 0.51077(19) 0.18437(17) 0.0359(5) Uani 1 1 d . . . . .
H13 H 0.738916 0.506083 0.158278 0.043 Uiso 1 1 calc R U . . .
C14 C 0.6061(2) 0.42671(19) 0.24519(17) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.642473 0.365141 0.260570 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6720(3) 0.6905(2) 0.09200(18) 0.0425(6) Uani 1 1 d . . . . .
H15A H 0.731014 0.670142 0.051791 0.051 Uiso 0.6 1 calc R U P A 1
H15B H 0.616986 0.731474 0.053874 0.051 Uiso 0.6 1 calc R U P A 1
H15C H 0.613858 0.738502 0.066543 0.051 Uiso 0.4 1 calc R U P A 2
H15D H 0.711456 0.670939 0.041560 0.051 Uiso 0.4 1 calc R U P A 2
C16 C 0.6831(2) 0.03521(16) 0.54050(16) 0.0328(5) Uani 1 1 d . . . . .
H16A H 0.656616 0.015213 0.606503 0.039 Uiso 1 1 calc R U . . .
H16B H 0.683106 -0.023776 0.521922 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8020(2) 0.08047(15) 0.52038(15) 0.0275(5) Uani 1 1 d . . . . .
C18 C 0.8829(2) 0.07473(15) 0.44946(15) 0.0278(5) Uani 1 1 d . . . . .
C19 C 0.9857(2) 0.12790(15) 0.42956(15) 0.0276(5) Uani 1 1 d . . . . .
H19 H 1.042718 0.119118 0.384899 0.033 Uiso 1 1 calc R U . . .
C20 C 1.00640(18) 0.19313(15) 0.47345(15) 0.0262(4) Uani 1 1 d . . . . .
C21 C 0.92344(19) 0.20108(15) 0.54149(15) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.8266(2) 0.14267(15) 0.56757(15) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.775293 0.144490 0.618527 0.032 Uiso 1 1 calc R U . . .
C23 C 1.1779(2) 0.2540(2) 0.3756(2) 0.0458(7) Uani 1 1 d . . . . .
H23A H 1.136986 0.271695 0.322207 0.069 Uiso 1 1 calc R U . . .
H23B H 1.210250 0.188825 0.385796 0.069 Uiso 1 1 calc R U . . .
H23C H 1.239359 0.302498 0.365349 0.069 Uiso 1 1 calc R U . . .
C24 C 0.88481(17) 0.36304(14) 0.53251(14) 0.0222(4) Uani 1 1 d . . . . .
C25 C 0.8845(2) 0.43651(16) 0.57110(15) 0.0270(4) Uani 1 1 d . . . . .
H25 H 0.914339 0.424563 0.627008 0.032 Uiso 1 1 calc R U . . .
C26 C 0.84071(19) 0.52700(16) 0.52783(15) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.841003 0.577116 0.554329 0.033 Uiso 1 1 calc R U . . .
C27 C 0.79620(18) 0.54603(15) 0.44621(14) 0.0245(4) Uani 1 1 d . . . . .
C28 C 0.79466(18) 0.47111(16) 0.40953(15) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.762795 0.482577 0.354534 0.031 Uiso 1 1 calc R U . . .
C29 C 0.83887(18) 0.37964(15) 0.45180(15) 0.0248(4) Uani 1 1 d . . . . .
H29 H 0.837684 0.329150 0.425830 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7578(2) 0.64777(16) 0.39613(16) 0.0298(5) Uani 1 1 d . . . . .
H30A H 0.693102 0.643188 0.363439 0.036 Uiso 1 1 calc R U . . .
H30B H 0.731716 0.681551 0.440120 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8628(2) 0.01626(16) 0.38832(16) 0.0336(5) Uani 1 1 d . . . . .
H31A H 0.805238 -0.036571 0.421133 0.040 Uiso 1 1 calc R U . . .
H31B H 0.934524 -0.015098 0.374332 0.040 Uiso 1 1 calc R U . . .
C32 C 0.8220(2) 0.08009(15) 0.29974(16) 0.0301(5) Uani 1 1 d . . . . .
C33 C 0.7084(2) 0.08519(17) 0.28343(16) 0.0326(5) Uani 1 1 d . . . . .
C34 C 0.6811(2) 0.1423(2) 0.19791(16) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.605209 0.139935 0.184875 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7618(2) 0.20242(18) 0.13124(16) 0.0329(5) Uani 1 1 d . . . . .
C36 C 0.8727(2) 0.20201(15) 0.15052(15) 0.0268(4) Uani 1 1 d . . . . .
C37 C 0.9025(2) 0.13889(16) 0.23113(16) 0.0294(5) Uani 1 1 d . . . . .
H37 H 0.980367 0.135124 0.240494 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6315(7) 0.2412(7) 0.0241(6) 0.070(2) Uani 0.6 1 d . U P B 1
H38A H 0.627369 0.171061 0.031996 0.105 Uiso 0.6 1 calc R U P B 1
H38B H 0.625246 0.280023 -0.039503 0.105 Uiso 0.6 1 calc R U P B 1
H38C H 0.568905 0.256897 0.063641 0.105 Uiso 0.6 1 calc R U P B 1
C38' C 0.6216(11) 0.2882(9) 0.0317(8) 0.053(2) Uani 0.4 1 d . U P B 2
H38D H 0.580233 0.228645 0.035465 0.080 Uiso 0.4 1 calc R U P B 2
H38E H 0.620750 0.337355 -0.028849 0.080 Uiso 0.4 1 calc R U P B 2
H38F H 0.584883 0.314605 0.077843 0.080 Uiso 0.4 1 calc R U P B 2
C39 C 0.98938(19) 0.34481(16) 0.11044(15) 0.0258(4) Uani 1 1 d . U . . .
C40 C 1.0712(6) 0.4100(4) 0.0465(4) 0.0285(11) Uani 0.6 1 d . U P A 1
H40 H 1.099694 0.398457 -0.008170 0.034 Uiso 0.6 1 calc R U P A 1
C40' C 1.0905(9) 0.3891(7) 0.0634(7) 0.0301(14) Uani 0.4 1 d . U P A 2
H40' H 1.130955 0.365340 0.019141 0.036 Uiso 0.4 1 calc R U P A 2
C41 C 1.1099(5) 0.4914(4) 0.0641(4) 0.0293(10) Uani 0.6 1 d . U P A 1
H41 H 1.167828 0.533130 0.022316 0.035 Uiso 0.6 1 calc R U P A 1
C41' C 1.1330(8) 0.4677(7) 0.0803(7) 0.0318(14) Uani 0.4 1 d . U P A 2
H41' H 1.199452 0.502128 0.044059 0.038 Uiso 0.4 1 calc R U P A 2
C42 C 1.0645(7) 0.5140(5) 0.1438(7) 0.0272(11) Uani 0.6 1 d . U P A 1
C42' C 1.0816(11) 0.4959(8) 0.1472(10) 0.0274(13) Uani 0.4 1 d . U P A 2
C43 C 0.9763(9) 0.4553(6) 0.2002(9) 0.0262(12) Uani 0.6 1 d . U P A 1
H43 H 0.937395 0.472741 0.249022 0.031 Uiso 0.6 1 calc R U P A 1
C43' C 0.9889(15) 0.4392(10) 0.2030(14) 0.0271(15) Uani 0.4 1 d . U P A 2
H43' H 0.964364 0.450249 0.258572 0.033 Uiso 0.4 1 calc R U P A 2
C44 C 0.9414(15) 0.3635(8) 0.1843(13) 0.0260(13) Uani 0.6 1 d . U P A 1
H44 H 0.885901 0.319194 0.226406 0.031 Uiso 0.6 1 calc R U P A 1
C44' C 0.936(2) 0.3758(14) 0.1859(19) 0.0265(17) Uani 0.4 1 d . U P A 2
H44' H 0.865313 0.348636 0.219765 0.032 Uiso 0.4 1 calc R U P A 2
C45 C 1.1060(5) 0.6033(4) 0.1608(4) 0.0268(10) Uani 0.6 1 d . U P A 1
H45A H 1.110151 0.586694 0.226658 0.032 Uiso 0.6 1 calc R U P A 1
H45B H 1.183966 0.621458 0.128425 0.032 Uiso 0.6 1 calc R U P A 1
C45' C 1.1321(8) 0.5793(6) 0.1685(7) 0.0288(13) Uani 0.4 1 d . U P A 2
H45C H 1.133788 0.559896 0.234976 0.035 Uiso 0.4 1 calc R U P A 2
H45D H 1.211439 0.592852 0.138219 0.035 Uiso 0.4 1 calc R U P A 2
P1 P 0.56831(12) 1.09387(9) -0.17603(7) 0.0415(3) Uani 0.6 1 d . U P C 1
F1 F 0.5352(3) 1.1495(2) -0.10512(19) 0.0615(8) Uani 0.6 1 d . U P C 1
F2 F 0.6515(3) 1.1836(3) -0.2380(2) 0.0646(8) Uani 0.6 1 d . U P C 1
F3 F 0.5985(3) 1.0407(3) -0.2492(2) 0.0631(9) Uani 0.6 1 d . U P C 1
F4 F 0.4807(4) 1.0058(3) -0.1165(3) 0.0714(11) Uani 0.6 1 d . U P C 1
F5 F 0.4664(4) 1.1471(5) -0.2301(3) 0.0599(12) Uani 0.6 1 d . U P C 1
F6 F 0.6695(3) 1.0426(3) -0.1218(2) 0.0701(9) Uani 0.6 1 d . U P C 1
P1' P 0.7311(2) 0.8993(2) -0.19018(14) 0.0710(7) Uani 0.4 1 d . U P D 2
F1' F 0.6292(4) 0.8576(5) -0.1097(4) 0.0795(16) Uani 0.4 1 d . U P D 2
F2' F 0.7727(5) 0.9681(5) -0.1419(4) 0.0868(17) Uani 0.4 1 d . U P D 2
F3' F 0.8252(5) 0.9350(6) -0.2709(4) 0.106(2) Uani 0.4 1 d . U P D 2
F4' F 0.6794(7) 0.8299(7) -0.2349(6) 0.123(2) Uani 0.4 1 d . U P D 2
F5' F 0.6521(5) 0.9963(6) -0.2412(3) 0.0862(18) Uani 0.4 1 d . U P D 2
F6' F 0.8063(5) 0.8161(5) -0.1423(4) 0.0793(16) Uani 0.4 1 d . U P D 2
C53 C 0.705(2) 0.8330(16) -0.1410(16) 0.0722(17) Uani 0.1 1 d G U P E 1
H53A H 0.736060 0.796701 -0.083983 0.087 Uiso 0.1 1 calc R U P E 1
H53B H 0.661528 0.888866 -0.131414 0.087 Uiso 0.1 1 calc R U P E 1
O7 O 0.6281(16) 0.7689(17) -0.1605(15) 0.0723(16) Uani 0.1 1 d G U P E 1
C52 C 0.801(2) 0.872(2) -0.216(2) 0.0707(18) Uani 0.1 1 d G U P E 1
H52A H 0.850660 0.915063 -0.200317 0.106 Uiso 0.1 1 calc R U P E 1
H52B H 0.844585 0.816857 -0.225282 0.106 Uiso 0.1 1 calc R U P E 1
H52C H 0.770068 0.909003 -0.272704 0.106 Uiso 0.1 1 calc R U P E 1
C54 C 0.664(2) 0.6693(16) -0.1415(17) 0.0724(15) Uani 0.1 1 d G U P E 1
H54A H 0.747772 0.669419 -0.159202 0.087 Uiso 0.1 1 calc R U P E 1
H54B H 0.626955 0.638753 -0.178600 0.087 Uiso 0.1 1 calc R U P E 1
C55 C 0.637(3) 0.6089(18) -0.0426(19) 0.0733(16) Uani 0.1 1 d G U P E 1
H55A H 0.662811 0.541728 -0.032643 0.110 Uiso 0.1 1 calc R U P E 1
H55B H 0.674900 0.638074 -0.005671 0.110 Uiso 0.1 1 calc R U P E 1
H55C H 0.554113 0.607415 -0.025064 0.110 Uiso 0.1 1 calc R U P E 1
O7' O 0.4362(9) 0.4350(9) 0.0445(7) 0.0787(17) Uani 0.2 1 d G U P F -2
C54' C 0.5283(14) 0.5695(13) -0.0746(9) 0.0781(18) Uani 0.2 1 d G U P F -2
H54C H 0.520080 0.638985 -0.109964 0.117 Uiso 0.2 1 calc R U P F -2
H54D H 0.525995 0.529861 -0.114109 0.117 Uiso 0.2 1 calc R U P F -2
H54E H 0.601173 0.560801 -0.049883 0.117 Uiso 0.2 1 calc R U P F -2
C55' C 0.4338(13) 0.5378(9) 0.0011(10) 0.0763(16) Uani 0.2 1 d G U P F -2
H55D H 0.441674 0.571468 0.045462 0.092 Uiso 0.2 1 calc R U P F -2
H55E H 0.360048 0.555847 -0.022791 0.092 Uiso 0.2 1 calc R U P F -2
C56' C 0.3564(12) 0.4019(10) 0.1245(8) 0.081(2) Uani 0.2 1 d G U P F -2
H56A H 0.281275 0.430740 0.111787 0.098 Uiso 0.2 1 calc R U P F -2
H56B H 0.382229 0.422851 0.172873 0.098 Uiso 0.2 1 calc R U P F -2
C57' C 0.3468(15) 0.2920(10) 0.1553(10) 0.078(3) Uani 0.2 1 d G U P F -2
H57A H 0.351911 0.270662 0.102086 0.117 Uiso 0.2 1 calc R U P F -2
H57B H 0.273438 0.269973 0.192917 0.117 Uiso 0.2 1 calc R U P F -2
H57C H 0.408780 0.263529 0.191019 0.117 Uiso 0.2 1 calc R U P F -2
O8 O 0.5894(7) 0.6605(6) -0.0847(5) 0.0735(15) Uani 0.25 1 d G U P E -1
C56 C 0.6896(11) 0.8098(7) -0.1689(8) 0.0693(16) Uani 0.25 1 d G U P E -1
H56C H 0.753693 0.838631 -0.215904 0.104 Uiso 0.25 1 calc R U P E -1
H56D H 0.697639 0.826793 -0.114672 0.104 Uiso 0.25 1 calc R U P E -1
H56E H 0.618071 0.835536 -0.191877 0.104 Uiso 0.25 1 calc R U P E -1
C57 C 0.6885(8) 0.7015(7) -0.1451(8) 0.0730(15) Uani 0.25 1 d G U P E -1
H57D H 0.689983 0.684132 -0.200919 0.088 Uiso 0.25 1 calc R U P E -1
H57E H 0.757002 0.674469 -0.116007 0.088 Uiso 0.25 1 calc R U P E -1
C58 C 0.5767(10) 0.5582(6) -0.0684(8) 0.0737(15) Uani 0.25 1 d G U P E -1
H58A H 0.649329 0.525122 -0.053907 0.088 Uiso 0.25 1 calc R U P E -1
H58B H 0.555944 0.547293 -0.123405 0.088 Uiso 0.25 1 calc R U P E -1
C60 C 0.4849(11) 0.5166(8) 0.0098(8) 0.0755(19) Uani 0.25 1 d G U P E -1
H60A H 0.517299 0.467683 0.059982 0.113 Uiso 0.25 1 calc R U P E -1
H60B H 0.425026 0.485360 -0.009597 0.113 Uiso 0.25 1 calc R U P E -1
H60C H 0.452422 0.569577 0.030256 0.113 Uiso 0.25 1 calc R U P E -1
N5' N 0.4217(10) 1.1461(9) -0.2334(7) 0.069(3) Uani 0.4 1 d G U P G 2
C52' C 0.4589(7) 1.0990(6) -0.1701(5) 0.075(3) Uani 0.4 1 d G U P G 2
C53' C 0.5083(13) 1.0395(11) -0.0896(7) 0.118(4) Uani 0.4 1 d G U P G 2
H53C H 0.547349 0.983933 -0.101717 0.178 Uiso 0.4 1 calc R U P G 2
H53D H 0.447740 1.014800 -0.038480 0.178 Uiso 0.4 1 calc R U P G 2
H53E H 0.563007 1.079693 -0.074564 0.178 Uiso 0.4 1 calc R U P G 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 N1 2.111(5) . ?
Cu1 N3 2.082(5) . ?
Cu1 N4 2.218(4) . ?
Cu1 N2 2.086(3) . ?
N1 C46 1.494(6) . ?
N1 C15 1.420(6) . ?
N3 C50 1.495(6) . ?
N3 C45 1.489(6) . ?
N4 C47 1.461(6) . ?
N4 C49 1.471(6) . ?
N4 C51 1.469(5) . ?
C46 C47 1.507(6) . ?
C48 C49 1.530(6) . ?
C48 N2 1.519(10) . ?
C50 C51 1.511(6) . ?
Cu1' N1' 2.117(8) . ?
Cu1' N3' 2.072(7) . ?
Cu1' N4' 2.237(7) . ?
Cu1' N2 2.184(4) . ?
N1' C46' 1.502(8) . ?
N1' C15 1.605(9) . ?
N3' C50' 1.500(8) . ?
N3' C45' 1.498(9) . ?
N4' C47' 1.447(9) . ?
N4' C49' 1.475(9) . ?
N4' C51' 1.462(8) . ?
C46' C47' 1.532(9) . ?
C48' C49' 1.518(10) . ?
C48' N2 1.467(15) . ?
C50' C51' 1.503(9) . ?
O1 C5 1.365(3) . ?
O1 C8 1.437(3) . ?
O2 C6 1.394(3) . ?
O2 C10 1.386(3) . ?
O3 C20 1.362(3) . ?
O3 C23 1.432(3) . ?
O4 C21 1.401(3) . ?
O4 C24 1.392(2) . ?
O5 C35 1.369(3) . ?
O5 C38 1.458(9) . ?
O5 C38' 1.470(13) . ?
O6 C36 1.399(3) . ?
O6 C39 1.391(3) . ?
N2 C30 1.490(3) . ?
C1 C2 1.523(4) . ?
C1 C33 1.524(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.401(4) . ?
C3 C4 1.412(3) . ?
C3 C16 1.521(4) . ?
C4 C5 1.379(4) . ?
C5 C6 1.404(4) . ?
C6 C7 1.372(4) . ?
C9 C10 1.375(4) . ?
C9 C11 1.382(4) . ?
C10 C14 1.390(3) . ?
C11 C12 1.400(4) . ?
C12 C13 1.384(4) . ?
C12 C15 1.504(4) . ?
C13 C14 1.391(3) . ?
C16 C17 1.515(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.399(3) . ?
C18 C19 1.396(3) . ?
C18 C31 1.520(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.372(3) . ?
C24 C25 1.389(3) . ?
C24 C29 1.390(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.389(3) . ?
C27 C30 1.509(3) . ?
C28 C29 1.391(3) . ?
C31 C32 1.522(3) . ?
C32 C33 1.396(4) . ?
C32 C37 1.397(3) . ?
C33 C34 1.396(4) . ?
C34 C35 1.391(3) . ?
C35 C36 1.384(3) . ?
C36 C37 1.374(3) . ?
C39 C40 1.410(7) . ?
C39 C40' 1.370(11) . ?
C39 C44 1.335(18) . ?
C39 C44' 1.47(3) . ?
C40 C41 1.395(8) . ?
C40' C41' 1.369(14) . ?
C41 C42 1.436(10) . ?
C41' C42' 1.327(16) . ?
C42 C43 1.375(11) . ?
C42 C45 1.507(9) . ?
C42' C43' 1.398(17) . ?
C42' C45' 1.508(15) . ?
C43 C44 1.51(2) . ?
C43' C44' 1.24(4) . ?
P1 F1 1.589(3) . ?
P1 F2 1.600(3) . ?
P1 F3 1.589(3) . ?
P1 F4 1.606(4) . ?
P1 F5 1.598(5) . ?
P1 F6 1.585(3) . ?
P1' F1' 1.597(6) . ?
P1' F2' 1.559(7) . ?
P1' F3' 1.531(6) . ?
P1' F4' 1.576(9) . ?
P1' F5' 1.693(7) . ?
P1' F6' 1.525(6) . ?
C53 O7 1.4374 . ?
C53 C52 1.5027 . ?
C53 C56 0.68(2) . ?
C53 C57 1.94(2) . ?
O7 C54 1.4377 . ?
O7 O8 1.65(2) . ?
O7 C56 0.91(2) . ?
O7 C57 1.17(2) . ?
C52 C56 1.56(2) . ?
C54 C55 1.5032 . ?
C54 O8 1.15(3) . ?
C54 C56 1.95(2) . ?
C54 C57 0.53(2) . ?
C54 C58 1.87(2) . ?
C55 O8 1.03(3) . ?
C55 C57 1.76(3) . ?
C55 C58 1.22(3) . ?
O7' C55' 1.4131 . ?
O7' C56' 1.4208 . ?
C54' C55' 1.4818 . ?
C56' C57' 1.4994 . ?
O8 C57 1.4127 . ?
O8 C58 1.4205 . ?
C56 C57 1.4820 . ?
C58 C60 1.4995 . ?
N5' C52' 1.1370 . ?
C52' C53' 1.4561 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N4 82.54(19) . . ?
N3 Cu1 N1 124.8(2) . . ?
N3 Cu1 N4 85.08(18) . . ?
N3 Cu1 N2 120.9(2) . . ?
N2 Cu1 N1 110.84(17) . . ?
N2 Cu1 N4 83.77(15) . . ?
C46 N1 Cu1 103.2(3) . . ?
C15 N1 Cu1 120.8(3) . . ?
C15 N1 C46 107.3(4) . . ?
C50 N3 Cu1 103.0(3) . . ?
C45 N3 Cu1 122.6(3) . . ?
C45 N3 C50 109.0(4) . . ?
C47 N4 Cu1 106.7(3) . . ?
C47 N4 C49 113.1(4) . . ?
C47 N4 C51 114.2(4) . . ?
C49 N4 Cu1 104.4(3) . . ?
C51 N4 Cu1 103.6(3) . . ?
C51 N4 C49 113.6(4) . . ?
N1 C46 C47 110.3(4) . . ?
N4 C47 C46 110.8(4) . . ?
N2 C48 C49 107.2(5) . . ?
N4 C49 C48 109.6(5) . . ?
N3 C50 C51 110.9(4) . . ?
N4 C51 C50 111.4(3) . . ?
N1' Cu1' N4' 82.0(3) . . ?
N1' Cu1' N2 102.8(3) . . ?
N3' Cu1' N1' 124.7(4) . . ?
N3' Cu1' N4' 84.8(3) . . ?
N3' Cu1' N2 128.7(3) . . ?
N2 Cu1' N4' 83.8(2) . . ?
C46' N1' Cu1' 103.3(5) . . ?
C46' N1' C15 112.5(6) . . ?
C15 N1' Cu1' 129.4(5) . . ?
C50' N3' Cu1' 102.1(5) . . ?
C45' N3' Cu1' 123.8(5) . . ?
C45' N3' C50' 109.2(6) . . ?
C47' N4' Cu1' 106.8(4) . . ?
C47' N4' C49' 113.4(6) . . ?
C47' N4' C51' 115.5(6) . . ?
C49' N4' Cu1' 104.4(5) . . ?
C51' N4' Cu1' 102.9(4) . . ?
C51' N4' C49' 112.4(6) . . ?
N1' C46' C47' 108.7(6) . . ?
N4' C47' C46' 111.3(6) . . ?
N2 C48' C49' 115.2(8) . . ?
N4' C49' C48' 109.9(7) . . ?
N3' C50' C51' 110.1(6) . . ?
N4' C51' C50' 111.7(5) . . ?
C5 O1 C8 117.3(2) . . ?
C10 O2 C6 116.79(18) . . ?
C20 O3 C23 116.35(19) . . ?
C24 O4 C21 113.57(16) . . ?
C35 O5 C38 112.5(3) . . ?
C35 O5 C38' 119.5(5) . . ?
C39 O6 C36 115.77(16) . . ?
C48 N2 Cu1 104.2(4) . . ?
C48' N2 Cu1' 103.4(5) . . ?
C48' N2 C30 117.8(4) . . ?
C30 N2 Cu1 117.19(15) . . ?
C30 N2 C48 104.8(3) . . ?
C30 N2 Cu1' 122.49(16) . . ?
C2 C1 C33 108.52(18) . . ?
C3 C2 C1 124.4(2) . . ?
C3 C2 C7 117.6(2) . . ?
C7 C2 C1 117.7(2) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 C16 123.3(2) . . ?
C4 C3 C16 116.5(2) . . ?
C5 C4 C3 121.7(2) . . ?
O1 C5 C4 126.0(2) . . ?
O1 C5 C6 116.2(2) . . ?
C4 C5 C6 117.8(2) . . ?
O2 C6 C5 118.1(2) . . ?
C7 C6 O2 121.2(2) . . ?
C7 C6 C5 120.7(2) . . ?
C6 C7 C2 122.0(2) . . ?
C10 C9 C11 119.4(2) . . ?
O2 C10 C14 122.7(2) . . ?
C9 C10 O2 116.4(2) . . ?
C9 C10 C14 120.8(2) . . ?
C9 C11 C12 121.3(3) . . ?
C11 C12 C15 121.1(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 C15 120.8(2) . . ?
C12 C13 C14 121.3(2) . . ?
C10 C14 C13 119.0(2) . . ?
N1 C15 C12 110.1(3) . . ?
C12 C15 N1' 117.0(3) . . ?
C17 C16 C3 108.11(17) . . ?
C18 C17 C16 123.9(2) . . ?
C18 C17 C22 118.0(2) . . ?
C22 C17 C16 117.5(2) . . ?
C17 C18 C31 123.1(2) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 C31 116.9(2) . . ?
C20 C19 C18 121.5(2) . . ?
O3 C20 C19 125.2(2) . . ?
O3 C20 C21 116.8(2) . . ?
C19 C20 C21 118.0(2) . . ?
C20 C21 O4 119.80(19) . . ?
C22 C21 O4 118.8(2) . . ?
C22 C21 C20 121.2(2) . . ?
C21 C22 C17 121.1(2) . . ?
C25 C24 O4 115.95(18) . . ?
C25 C24 C29 120.22(19) . . ?
C29 C24 O4 123.83(18) . . ?
C26 C25 C24 119.7(2) . . ?
C25 C26 C27 121.2(2) . . ?
C26 C27 C30 120.3(2) . . ?
C28 C27 C26 118.5(2) . . ?
C28 C27 C30 121.1(2) . . ?
C27 C28 C29 121.3(2) . . ?
C24 C29 C28 119.2(2) . . ?
N2 C30 C27 109.79(18) . . ?
C18 C31 C32 112.32(18) . . ?
C33 C32 C31 124.0(2) . . ?
C33 C32 C37 117.8(2) . . ?
C37 C32 C31 118.2(2) . . ?
C32 C33 C1 123.3(2) . . ?
C32 C33 C34 119.3(2) . . ?
C34 C33 C1 117.1(2) . . ?
C35 C34 C33 121.9(2) . . ?
O5 C35 C34 125.2(2) . . ?
O5 C35 C36 116.7(2) . . ?
C36 C35 C34 118.1(2) . . ?
C35 C36 O6 119.2(2) . . ?
C37 C36 O6 120.5(2) . . ?
C37 C36 C35 120.3(2) . . ?
C36 C37 C32 122.2(2) . . ?
O6 C39 C40 115.9(3) . . ?
O6 C39 C44' 126.3(10) . . ?
C40' C39 O6 114.9(5) . . ?
C40' C39 C44' 118.4(12) . . ?
C44 C39 O6 122.4(7) . . ?
C44 C39 C40 121.3(7) . . ?
C41 C40 C39 119.5(5) . . ?
C41' C40' C39 119.9(9) . . ?
C40 C41 C42 121.8(5) . . ?
C42' C41' C40' 120.1(8) . . ?
C41 C42 C45 121.0(6) . . ?
C43 C42 C41 117.6(7) . . ?
C43 C42 C45 121.3(7) . . ?
C41' C42' C43' 118.2(11) . . ?
C41' C42' C45' 119.9(9) . . ?
C43' C42' C45' 121.5(11) . . ?
C42 C43 C44 119.8(12) . . ?
C44' C43' C42' 125(2) . . ?
C39 C44 C43 119.4(13) . . ?
C43' C44' C39 116(2) . . ?
N3 C45 C42 112.9(4) . . ?
N3' C45' C42' 111.3(7) . . ?
F1 P1 F2 90.35(19) . . ?
F1 P1 F3 178.0(2) . . ?
F1 P1 F4 89.92(19) . . ?
F1 P1 F5 88.9(3) . . ?
F2 P1 F4 177.6(2) . . ?
F3 P1 F2 89.2(2) . . ?
F3 P1 F4 90.5(2) . . ?
F3 P1 F5 89.1(3) . . ?
F5 P1 F2 89.0(2) . . ?
F5 P1 F4 88.5(3) . . ?
F6 P1 F1 90.17(18) . . ?
F6 P1 F2 90.5(2) . . ?
F6 P1 F3 91.81(19) . . ?
F6 P1 F4 91.9(2) . . ?
F6 P1 F5 179.0(3) . . ?
F1' P1' F5' 90.5(3) . . ?
F2' P1' F1' 90.7(3) . . ?
F2' P1' F4' 175.5(4) . . ?
F2' P1' F5' 84.2(4) . . ?
F3' P1' F1' 175.9(5) . . ?
F3' P1' F2' 93.4(4) . . ?
F3' P1' F4' 90.7(5) . . ?
F3' P1' F5' 89.5(3) . . ?
F4' P1' F1' 85.3(4) . . ?
F4' P1' F5' 93.9(4) . . ?
F6' P1' F1' 90.3(3) . . ?
F6' P1' F2' 92.5(4) . . ?
F6' P1' F3' 89.9(3) . . ?
F6' P1' F4' 89.5(5) . . ?
F6' P1' F5' 176.6(4) . . ?
O7 C53 C52 112.2 . . ?
O7 C53 C57 37.1(8) . . ?
C52 C53 C57 99.6(7) . . ?
C56 C53 O7 30(2) . . ?
C56 C53 C52 82(2) . . ?
C56 C53 C57 39.8(18) . . ?
C53 O7 C54 115.0 . . ?
C53 O7 O8 120.6(9) . . ?
C54 O7 O8 43.2(10) . . ?
C56 O7 C53 21.6(15) . . ?
C56 O7 C54 110.0(16) . . ?
C56 O7 O8 132.6(19) . . ?
C56 O7 C57 89.5(18) . . ?
C57 O7 C53 95.3(11) . . ?
C57 O7 C54 20.5(11) . . ?
C57 O7 O8 57.1(10) . . ?
C53 C52 C56 25.4(8) . . ?
O7 C54 C55 112.1 . . ?
O7 C54 C56 26.2(8) . . ?
O7 C54 C58 124.7(13) . . ?
C55 C54 C56 116.2(7) . . ?
C55 C54 C58 40.8(12) . . ?
O8 C54 O7 78.2(13) . . ?
O8 C54 C55 43.0(14) . . ?
O8 C54 C56 96.0(13) . . ?
O8 C54 C58 49.3(9) . . ?
C57 C54 O7 51(3) . . ?
C57 C54 C55 110(3) . . ?
C57 C54 O8 108(3) . . ?
C57 C54 C56 25(2) . . ?
C57 C54 C58 150(4) . . ?
C58 C54 C56 145.3(14) . . ?
C54 C55 C57 16.5(8) . . ?
O8 C55 C54 50.0(14) . . ?
O8 C55 C57 53.4(12) . . ?
O8 C55 C58 78(2) . . ?
C58 C55 C54 86.0(16) . . ?
C58 C55 C57 102.4(19) . . ?
C55' O7' C56' 112.1 . . ?
O7' C55' C54' 109.6 . . ?
O7' C56' C57' 108.6 . . ?
C54 O8 O7 58.6(10) . . ?
C54 O8 C57 21.0(10) . . ?
C54 O8 C58 92.7(11) . . ?
C55 O8 O7 130.1(19) . . ?
C55 O8 C54 87(2) . . ?
C55 O8 C57 91.0(18) . . ?
C55 O8 C58 57.4(17) . . ?
C57 O8 O7 44.2(9) . . ?
C57 O8 C58 112.1 . . ?
C58 O8 O7 146.1(9) . . ?
C53 C56 O7 129(3) . . ?
C53 C56 C52 72.3(18) . . ?
C53 C56 C54 128(3) . . ?
C53 C56 C57 123(3) . . ?
O7 C56 C52 159(2) . . ?
O7 C56 C54 43.9(11) . . ?
O7 C56 C57 52.4(15) . . ?
C52 C56 C54 127.4(16) . . ?
C57 C56 C52 120.4(15) . . ?
C57 C56 C54 8.6(9) . . ?
O7 C57 C53 47.6(8) . . ?
O7 C57 C55 111.0(15) . . ?
O7 C57 O8 78.7(12) . . ?
O7 C57 C56 38.1(11) . . ?
C54 C57 C53 153(3) . . ?
C54 C57 O7 109(3) . . ?
C54 C57 C55 53(2) . . ?
C54 C57 O8 51(3) . . ?
C54 C57 C56 147(3) . . ?
C55 C57 C53 117.0(12) . . ?
O8 C57 C53 105.4(9) . . ?
O8 C57 C55 35.7(11) . . ?
O8 C57 C56 109.6 . . ?
C56 C57 C53 17.0(8) . . ?
C56 C57 C55 130.0(12) . . ?
C55 C58 C54 53.2(9) . . ?
C55 C58 O8 44.9(13) . . ?
C55 C58 C60 104.5(16) . . ?
O8 C58 C54 38.0(7) . . ?
O8 C58 C60 108.6 . . ?
C60 C58 C54 146.5(7) . . ?
N5' C52' C53' 179.11(5) . . ?

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

data_9751_CuL1MeCN_OTf2
_database_code_depnum_ccdc_archive 'CCDC 2359099'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'C53 H57 Cu N5 O6, 2(C F3 O3 S), 0.5(C4 H10 O), 2.5(C2 H3 N)'
_chemical_formula_sum            'C62 H69.50 Cu F6 N7.50 O12.50 S2'
_chemical_formula_weight         1361.41
_chemical_absolute_configuration ad

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   15.4717(5)
_cell_length_b                   18.0548(7)
_cell_length_c                   22.9196(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6402.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      2.612
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76202
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.832
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                12791
_reflns_number_total             14690
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 5201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         14690
_refine_ls_number_restraints     820
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.085
_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)+(0.0605P)²+2.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1119
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.40270(3) 0.44576(2) 0.72419(2) 0.02035(10) Uani 1 1 d . . . . .
O1 O 0.33572(18) 0.46363(15) 0.43699(12) 0.0280(6) Uani 1 1 d . . . . .
O2 O 0.26693(18) 0.59246(14) 0.47052(11) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.1045(2) 0.16981(15) 0.64739(11) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.22070(19) 0.17033(15) 0.56125(12) 0.0291(6) Uani 1 1 d . . . . .
O5 O -0.02711(17) 0.48315(16) 0.72755(11) 0.0283(6) Uani 1 1 d . . . . .
O6 O 0.0083(2) 0.61035(17) 0.67142(12) 0.0362(7) Uani 1 1 d . . . . .
N1 N 0.3837(2) 0.56011(18) 0.73995(12) 0.0238(6) Uani 1 1 d . . . . .
H1 H 0.320414 0.568416 0.745826 0.029 Uiso 1 1 calc R . . . .
N2 N 0.4948(2) 0.41447(19) 0.66031(13) 0.0241(7) Uani 1 1 d . . . . .
H2 H 0.479759 0.440008 0.622954 0.029 Uiso 1 1 calc R . . . .
N3 N 0.3591(2) 0.36441(18) 0.78350(13) 0.0256(7) Uani 1 1 d . . . . .
H3 H 0.337591 0.321129 0.760460 0.031 Uiso 1 1 calc R . . . .
N4 N 0.5063(2) 0.45604(19) 0.77850(13) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.30257(19) 0.43485(17) 0.67101(12) 0.0201(6) Uani 1 1 d . . . . .
C1 C -0.0254(2) 0.4913(2) 0.47898(15) 0.0235(8) Uani 1 1 d . . . . .
H1a H -0.062098 0.453185 0.460281 0.028 Uiso 1 1 calc R . . . .
H1b H -0.044129 0.540509 0.464703 0.028 Uiso 1 1 calc R . . . .
C2 C 0.0688(2) 0.4784(2) 0.46290(14) 0.0210(7) Uani 1 1 d . . . . .
C3 C 0.1038(3) 0.41029(19) 0.44639(14) 0.0204(7) Uani 1 1 d . . . . .
C4 C 0.1932(3) 0.4044(2) 0.43582(14) 0.0229(8) Uani 1 1 d . . . . .
H4 H 0.216165 0.358610 0.422574 0.028 Uiso 1 1 calc R . . . .
C5 C 0.2485(2) 0.4640(2) 0.44432(14) 0.0218(7) Uani 1 1 d . . . . .
C6 C 0.2128(3) 0.53199(19) 0.46208(14) 0.0206(7) Uani 1 1 d . . . . .
C7 C 0.1252(2) 0.53893(19) 0.46942(14) 0.0211(7) Uani 1 1 d . . . . .
H7 H 0.101918 0.586013 0.479196 0.025 Uiso 1 1 calc R . . . .
C8 C 0.3755(3) 0.3973(2) 0.41666(18) 0.0301(9) Uani 1 1 d . . . . .
H8a H 0.355522 0.386544 0.376982 0.045 Uiso 1 1 calc GR . . . .
H8b H 0.359960 0.356147 0.442503 0.045 Uiso 1 1 calc GR . . . .
H8c H 0.438438 0.403541 0.416520 0.045 Uiso 1 1 calc GR . . . .
C9 C 0.3019(3) 0.59467(19) 0.52704(15) 0.0217(7) Uani 1 1 d . . . . .
C10 C 0.2503(3) 0.6129(2) 0.57381(17) 0.0296(8) Uani 1 1 d . . . . .
H10 H 0.190262 0.621317 0.568421 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2870(3) 0.6189(2) 0.62918(17) 0.0301(9) Uani 1 1 d . . . . .
H11 H 0.251818 0.631952 0.661551 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3749(3) 0.6060(2) 0.63735(17) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.4240(3) 0.5863(3) 0.5898(2) 0.0393(11) Uani 1 1 d . . . . .
H13 H 0.483854 0.576525 0.595019 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3885(3) 0.5802(3) 0.53420(19) 0.0375(10) Uani 1 1 d . . . . .
H14 H 0.423424 0.566381 0.501874 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4149(3) 0.6155(2) 0.69622(18) 0.0341(9) Uani 1 1 d . . . . .
H15a H 0.401720 0.665959 0.710700 0.041 Uiso 1 1 calc R . . . .
H15b H 0.478406 0.611227 0.692526 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0495(3) 0.3403(2) 0.44148(15) 0.0232(8) Uani 1 1 d . . . . .
H16a H -0.011658 0.353880 0.434505 0.028 Uiso 1 1 calc R . . . .
H16b H 0.069633 0.310578 0.407812 0.028 Uiso 1 1 calc R . . . .
C17 C 0.0559(2) 0.2941(2) 0.49686(15) 0.0224(7) Uani 1 1 d . . . . .
C18 C -0.0027(2) 0.2983(2) 0.54313(15) 0.0217(7) Uani 1 1 d . . . . .
C19 C 0.0115(2) 0.2554(2) 0.59354(16) 0.0231(7) Uani 1 1 d . . . . .
H19 H -0.030307 0.256049 0.623911 0.028 Uiso 1 1 calc R . . . .
C20 C 0.0847(3) 0.2126(2) 0.59979(15) 0.0250(8) Uani 1 1 d . . . . .
C21 C 0.1448(3) 0.2106(2) 0.55407(17) 0.0240(8) Uani 1 1 d . . . . .
C22 C 0.1283(3) 0.2482(2) 0.50315(16) 0.0236(8) Uani 1 1 d . . . . .
H22 H 0.167063 0.242827 0.471288 0.028 Uiso 1 1 calc R . . . .
C23 C 0.0470(3) 0.1743(3) 0.6961(2) 0.0422(11) Uani 1 1 d . . . . .
H23a H -0.012392 0.165683 0.682915 0.063 Uiso 1 1 calc GR . . . .
H23b H 0.051188 0.223562 0.713809 0.063 Uiso 1 1 calc GR . . . .
H23c H 0.062842 0.136646 0.725020 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.2887(3) 0.2136(2) 0.58396(16) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.3236(3) 0.2707(2) 0.55084(16) 0.0238(8) Uani 1 1 d . . . . .
H25 H 0.299462 0.282211 0.513829 0.029 Uiso 1 1 calc R . . . .
C26 C 0.3933(3) 0.3107(2) 0.57152(15) 0.0246(8) Uani 1 1 d . . . . .
H26 H 0.417683 0.349076 0.548431 0.030 Uiso 1 1 calc R . . . .
C27 C 0.4280(2) 0.2947(2) 0.62639(16) 0.0241(8) Uani 1 1 d . . . . .
C28 C 0.3918(3) 0.2381(2) 0.65892(17) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.415154 0.226811 0.696217 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3215(3) 0.1973(2) 0.63796(18) 0.0321(9) Uani 1 1 d . . . . .
H29 H 0.296968 0.158815 0.660846 0.039 Uiso 1 1 calc R . . . .
C30 C 0.5076(3) 0.3342(2) 0.64761(17) 0.0294(9) Uani 1 1 d . . . . .
H30a H 0.528328 0.309475 0.683528 0.035 Uiso 1 1 calc R . . . .
H30b H 0.553475 0.329206 0.617735 0.035 Uiso 1 1 calc R . . . .
C31 C -0.0799(2) 0.3504(2) 0.54397(16) 0.0242(8) Uani 1 1 d . . . . .
H31a H -0.098281 0.360816 0.503417 0.029 Uiso 1 1 calc R . . . .
H31b H -0.128691 0.326122 0.564365 0.029 Uiso 1 1 calc R . . . .
C32 C -0.0584(2) 0.4227(2) 0.57441(15) 0.0215(7) Uani 1 1 d . . . . .
C33 C -0.0357(2) 0.4875(2) 0.54506(15) 0.0211(7) Uani 1 1 d . . . . .
C34 C -0.0153(2) 0.5513(2) 0.57705(15) 0.0248(7) Uani 1 1 d . . . . .
H34 H -0.003421 0.595981 0.556691 0.030 Uiso 1 1 calc R . . . .
C35 C -0.0118(2) 0.5512(2) 0.63733(16) 0.0268(8) Uani 1 1 d . . . . .
C36 C -0.0310(2) 0.4852(2) 0.66644(15) 0.0240(8) Uani 1 1 d . . . . .
C37 C -0.0563(2) 0.4233(2) 0.63590(16) 0.0224(8) Uani 1 1 d . . . . .
H37 H -0.072754 0.379966 0.656685 0.027 Uiso 1 1 calc R . . . .
C38 C 0.0144(4) 0.6806(3) 0.6432(2) 0.0505(14) Uani 1 1 d . . . . .
H38a H 0.061715 0.679611 0.614798 0.076 Uiso 1 1 calc GR . . . .
H38b H 0.025830 0.719111 0.672420 0.076 Uiso 1 1 calc GR . . . .
H38c H -0.040033 0.691498 0.623171 0.076 Uiso 1 1 calc GR . . . .
C39 C 0.0535(2) 0.4588(2) 0.74897(15) 0.0249(8) Uani 1 1 d . . . . .
C40 C 0.0714(3) 0.3846(3) 0.7517(2) 0.0389(11) Uani 1 1 d . . . . .
H40 H 0.031173 0.349629 0.736915 0.047 Uiso 1 1 calc R . . . .
C41 C 0.1490(3) 0.3605(2) 0.7764(2) 0.0396(10) Uani 1 1 d . . . . .
H41 H 0.161400 0.309059 0.778204 0.047 Uiso 1 1 calc R . . . .
C42 C 0.2082(3) 0.4113(2) 0.79826(15) 0.0231(7) Uani 1 1 d . . . . .
C43 C 0.1879(2) 0.4860(2) 0.79525(16) 0.0246(8) Uani 1 1 d . . . . .
H43 H 0.227366 0.521381 0.810559 0.030 Uiso 1 1 calc R . . . .
C44 C 0.1112(2) 0.5103(2) 0.77033(16) 0.0257(8) Uani 1 1 d . . . . .
H44 H 0.098658 0.561690 0.768017 0.031 Uiso 1 1 calc R . . . .
C45 C 0.2902(3) 0.3855(2) 0.82655(16) 0.0287(8) Uani 1 1 d . . . . .
H45a H 0.277243 0.342250 0.851578 0.034 Uiso 1 1 calc R . . . .
H45b H 0.312573 0.425488 0.851987 0.034 Uiso 1 1 calc R . . . .
C46 C 0.4273(3) 0.5719(2) 0.79691(17) 0.0304(9) Uani 1 1 d . . . . .
H46a H 0.392536 0.549620 0.828639 0.036 Uiso 1 1 calc R . . . .
H46b H 0.433179 0.625573 0.804721 0.036 Uiso 1 1 calc R . . . .
C47 C 0.5159(3) 0.5361(2) 0.79486(17) 0.0314(9) Uani 1 1 d . . . . .
H47a H 0.552541 0.561717 0.765816 0.038 Uiso 1 1 calc R . . . .
H47b H 0.544087 0.540157 0.833492 0.038 Uiso 1 1 calc R . . . .
C48 C 0.5765(2) 0.4468(3) 0.68259(16) 0.0331(9) Uani 1 1 d . . . . .
H48a H 0.576250 0.501167 0.676713 0.040 Uiso 1 1 calc R . . . .
H48b H 0.626270 0.425862 0.661071 0.040 Uiso 1 1 calc R . . . .
C49 C 0.5847(2) 0.4293(3) 0.74704(17) 0.0326(10) Uani 1 1 d . . . . .
H49a H 0.590861 0.375124 0.752493 0.039 Uiso 1 1 calc R . . . .
H49b H 0.636778 0.453625 0.763137 0.039 Uiso 1 1 calc R . . . .
C50 C 0.4392(3) 0.3413(2) 0.81446(17) 0.0321(9) Uani 1 1 d . . . . .
H50a H 0.474735 0.309569 0.788692 0.039 Uiso 1 1 calc R . . . .
H50b H 0.424089 0.312499 0.849766 0.039 Uiso 1 1 calc R . . . .
C51 C 0.4896(3) 0.4099(2) 0.83148(16) 0.0302(9) Uani 1 1 d . . . . .
H51a H 0.456354 0.438937 0.860411 0.036 Uiso 1 1 calc R . . . .
H51b H 0.545201 0.395278 0.849535 0.036 Uiso 1 1 calc R . . . .
C52 C 0.2468(2) 0.42696(18) 0.63996(14) 0.0186(7) Uani 1 1 d . . . . .
C53 C 0.1740(2) 0.4167(2) 0.60007(16) 0.0233(7) Uani 1 1 d . . . . .
H53a H 0.195072 0.416993 0.559736 0.035 Uiso 1 1 calc GR . . . .
H53b H 0.132342 0.456949 0.605470 0.035 Uiso 1 1 calc GR . . . .
H53c H 0.145912 0.369148 0.608250 0.035 Uiso 1 1 calc GR . . . .
S1 S 0.2663(5) 0.7334(6) 0.7968(4) 0.0290(14) Uani 0.5 1 d . U P A 1
S1* S 0.2464(5) 0.7339(7) 0.8023(5) 0.0287(14) Uani 0.5 1 d . U P A 2
F1 F 0.21872(18) 0.86721(13) 0.76400(13) 0.0425(7) Uani 1 1 d . U . . .
F2 F 0.1163(9) 0.7822(8) 0.7629(5) 0.039(3) Uani 0.5 1 d . U P A 1
F2* F 0.1214(11) 0.7931(10) 0.7423(6) 0.065(4) Uani 0.5 1 d . U P A 2
F3 F 0.2122(9) 0.7795(10) 0.6951(9) 0.047(3) Uani 0.5 1 d . U P A 1
F3* F 0.2424(11) 0.7915(11) 0.6987(9) 0.060(4) Uani 0.5 1 d . U P A 2
O7 O 0.2308(2) 0.66133(15) 0.77943(14) 0.0360(7) Uani 1 1 d . U . . .
O8 O 0.3517(6) 0.7523(5) 0.7745(5) 0.044(2) Uani 0.5 1 d . U P A 1
O8* O 0.3376(6) 0.7475(5) 0.8043(4) 0.0365(19) Uani 0.5 1 d . U P A 2
O9 O 0.2480(8) 0.7567(5) 0.8542(4) 0.052(2) Uani 0.5 1 d . U P A 1
O9* O 0.2008(7) 0.7533(6) 0.8554(5) 0.049(3) Uani 0.5 1 d . U P A 2
C54 C 0.2031(3) 0.7966(2) 0.7509(2) 0.0322(9) Uani 1 1 d . U . . .
S2 S 0.29756(13) 0.14966(11) 0.79664(9) 0.0353(5) Uani 0.55 1 d . U P B 1
F4 F 0.3330(3) 0.0960(3) 0.90202(13) 0.0706(18) Uani 0.55 1 d G U P B 1
F5 F 0.1999(2) 0.1276(3) 0.89056(16) 0.088(3) Uani 0.55 1 d G U P B 1
F6 F 0.2975(3) 0.2113(2) 0.90199(12) 0.069(2) Uani 0.55 1 d G U P B 1
O10 O 0.38768(15) 0.1700(2) 0.79197(14) 0.0440(15) Uani 0.55 1 d G U P B 1
O11 O 0.2365(2) 0.2058(2) 0.77887(13) 0.075(2) Uani 0.55 1 d G U P B 1
O12 O 0.2768(3) 0.07488(14) 0.77895(15) 0.080(3) Uani 0.55 1 d G U P B 1
C55 C 0.2812(2) 0.14598(18) 0.87666(9) 0.053(2) Uani 0.55 1 d G U P B 1
S2' S 0.3248(8) 0.1428(7) 0.8194(6) 0.050(2) Uani 0.12 1 d . U P C 3
F4' F 0.1869(11) 0.0956(11) 0.8779(9) 0.051(5) Uani 0.12 1 d G U P C 3
F5' F 0.1595(9) 0.1830(13) 0.8167(9) 0.074(6) Uani 0.12 1 d G U P C 3
F6' F 0.2234(12) 0.2078(11) 0.8978(8) 0.075(6) Uani 0.12 1 d G U P C 3
O10' O 0.3771(9) 0.1165(12) 0.8673(8) 0.056(6) Uani 0.12 1 d G U P C 3
O11' O 0.3461(12) 0.2158(9) 0.7979(9) 0.079(6) Uani 0.12 1 d G U P C 3
O12' O 0.3045(13) 0.0882(10) 0.7753(8) 0.060(6) Uani 0.12 1 d G U P C 3
C55' C 0.2185(7) 0.1580(8) 0.8546(6) 0.059(3) Uani 0.12 1 d G U P C 3
S2* S 0.3145(2) 0.1601(2) 0.84296(16) 0.0432(10) Uani 0.33 1 d . U P D 2
F4* F 0.2696(6) 0.0608(4) 0.7628(3) 0.073(3) Uani 0.33 1 d G U P D 2
F5* F 0.1707(4) 0.1413(5) 0.7811(4) 0.113(4) Uani 0.33 1 d G U P D 2
F6* F 0.1960(5) 0.0533(5) 0.8422(4) 0.119(4) Uani 0.33 1 d G U P D 2
O10* O 0.3750(4) 0.1060(3) 0.8654(3) 0.060(3) Uani 0.33 1 d G U P D 2
O11* O 0.2626(4) 0.1976(4) 0.8862(3) 0.071(4) Uani 0.33 1 d G U P D 2
O12* O 0.3463(5) 0.2059(4) 0.7960(2) 0.075(4) Uani 0.33 1 d G U P D 2
C55* C 0.2339(3) 0.1010(3) 0.8055(3) 0.057(3) Uani 0.33 1 d G U P D 2
O13 O 0.4895(9) 0.2955(10) 0.9888(7) 0.078(3) Uani 0.5 1 d D U P E 2
C60 C 0.4047(11) 0.1903(8) 1.0198(7) 0.082(4) Uani 0.5 1 d D U P E 2
H60a H 0.372165 0.149127 1.002597 0.123 Uiso 0.5 1 calc GR . P E 2
H60b H 0.369481 0.214408 1.049795 0.123 Uiso 0.5 1 calc GR . P E 2
H60c H 0.457998 0.171325 1.037417 0.123 Uiso 0.5 1 calc GR . P E 2
C61 C 0.4269(9) 0.2453(7) 0.9731(6) 0.070(3) Uani 0.5 1 d D U P E 2
H61a H 0.446767 0.218113 0.938084 0.084 Uiso 0.5 1 calc R . P E 2
H61b H 0.373819 0.272725 0.962268 0.084 Uiso 0.5 1 calc R . P E 2
C62 C 0.5756(11) 0.2692(10) 0.9847(9) 0.088(4) Uani 0.5 1 d D U P E 2
H62a H 0.586597 0.241498 1.021224 0.105 Uiso 0.5 1 calc R . P E 2
H62b H 0.575459 0.231977 0.952939 0.105 Uiso 0.5 1 calc R . P E 2
C63 C 0.6498(12) 0.3136(11) 0.9753(10) 0.099(5) Uani 0.5 1 d D U P E 2
H63a H 0.701294 0.281975 0.974229 0.149 Uiso 0.5 1 calc R . P E 2
H63b H 0.644108 0.339905 0.938136 0.149 Uiso 0.5 1 calc R . P E 2
H63c H 0.655361 0.349524 1.007131 0.149 Uiso 0.5 1 calc R . P E 2
N6 N 0.5603(3) 0.4500(3) 0.53161(18) 0.0453(9) Uani 1 1 d . . . . .
C56 C 0.6327(3) 0.4597(2) 0.52940(18) 0.0339(9) Uani 1 1 d . . . . .
C57 C 0.7248(4) 0.4725(5) 0.5275(3) 0.077(2) Uani 1 1 d . . . . .
H57a H 0.744624 0.471231 0.486876 0.115 Uiso 1 1 calc GR . . . .
H57b H 0.754575 0.433925 0.549857 0.115 Uiso 1 1 calc GR . . . .
H57c H 0.737808 0.521116 0.544408 0.115 Uiso 1 1 calc GR . . . .
N7 N 0.3037(3) -0.0309(4) 0.6184(2) 0.0751(16) Uani 1 1 d . U . . .
C58 C 0.2387(4) -0.0208(3) 0.6354(2) 0.0482(12) Uani 1 1 d . U . . .
C59 C 0.1551(5) -0.0047(4) 0.6599(4) 0.089(2) Uani 1 1 d . U . . .
H59a H 0.111626 -0.036905 0.641963 0.134 Uiso 1 1 calc GR . . . .
H59b H 0.140379 0.047186 0.652479 0.134 Uiso 1 1 calc GR . . . .
H59c H 0.156522 -0.013586 0.702125 0.134 Uiso 1 1 calc GR . . . .
N8* N 0.5075(10) 0.2989(10) 0.9696(7) 0.074(4) Uani 0.5 1 d . U P F 1
C60* C 0.5821(10) 0.2954(6) 0.9641(5) 0.076(3) Uani 0.5 1 d G U P F 1
C61* C 0.6753(10) 0.2910(11) 0.9572(10) 0.120(6) Uani 0.5 1 d G U P F 1
H61c H 0.689434 0.253432 0.927870 0.180 Uiso 0.5 1 calc GR . P F 1
H61d H 0.701768 0.277493 0.994554 0.180 Uiso 0.5 1 calc GR . P F 1
H61e H 0.697594 0.339225 0.944528 0.180 Uiso 0.5 1 calc GR . P F 1


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 N1 2.116(3) . ?
Cu1 N2 2.120(3) . ?
Cu1 N3 2.112(3) . ?
Cu1 N4 2.038(3) . ?
Cu1 N5 1.981(3) . ?
O1 C5 1.360(5) . ?
O1 C8 1.425(5) . ?
O2 C6 1.389(4) . ?
O2 C9 1.405(4) . ?
O3 C20 1.371(4) . ?
O3 C23 1.430(5) . ?
O4 C21 1.391(5) . ?
O4 C24 1.410(5) . ?
O5 C36 1.402(4) . ?
O5 C39 1.410(5) . ?
O6 C35 1.360(5) . ?
O6 C38 1.427(6) . ?
N1 C15 1.496(5) . ?
N1 C46 1.485(4) . ?
N2 C30 1.491(5) . ?
N2 C48 1.483(5) . ?
N3 C45 1.501(5) . ?
N3 C50 1.488(5) . ?
N4 C47 1.500(5) . ?
N4 C49 1.491(5) . ?
N4 C51 1.495(5) . ?
N5 C52 1.128(5) . ?
C1 C2 1.521(5) . ?
C1 C33 1.525(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.408(6) . ?
C3 C16 1.522(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.406(5) . ?
C6 C7 1.372(6) . ?
C9 C10 1.376(6) . ?
C9 C14 1.375(6) . ?
C10 C11 1.394(5) . ?
C11 C12 1.393(6) . ?
C12 C13 1.375(6) . ?
C12 C15 1.494(5) . ?
C13 C14 1.391(6) . ?
C16 C17 1.522(5) . ?
C17 C18 1.396(5) . ?
C17 C22 1.401(6) . ?
C18 C19 1.408(5) . ?
C18 C31 1.521(5) . ?
C19 C20 1.380(6) . ?
C20 C21 1.401(5) . ?
C21 C22 1.373(6) . ?
C24 C25 1.389(5) . ?
C24 C29 1.370(6) . ?
C25 C26 1.383(6) . ?
C26 C27 1.397(5) . ?
C27 C28 1.383(6) . ?
C27 C30 1.504(6) . ?
C28 C29 1.399(7) . ?
C31 C32 1.517(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.410(5) . ?
C33 C34 1.402(5) . ?
C34 C35 1.383(5) . ?
C35 C36 1.398(6) . ?
C36 C37 1.376(5) . ?
C39 C40 1.369(6) . ?
C39 C44 1.379(5) . ?
C40 C41 1.396(7) . ?
C41 C42 1.390(6) . ?
C42 C43 1.387(5) . ?
C42 C45 1.499(6) . ?
C43 C44 1.388(5) . ?
C46 C47 1.516(6) . ?
C48 C49 1.516(5) . ?
C50 C51 1.514(7) . ?
C52 C53 1.462(5) . ?
S1 O7 1.467(11) . ?
S1 O8 1.457(12) . ?
S1 O9 1.411(13) . ?
S1 C54 1.834(10) . ?
S1* O7 1.431(12) . ?
S1* O8* 1.433(12) . ?
S1* O9* 1.452(12) . ?
S1* C54 1.765(12) . ?
F1 C54 1.332(5) . ?
F2 C54 1.397(14) . ?
F2* C54 1.281(18) . ?
F3 C54 1.32(2) . ?
F3* C54 1.34(2) . ?
S2 O10 1.4458 . ?
S2 O11 1.4443 . ?
S2 O12 1.4458 . ?
S2 C55 1.8526 . ?
F4 C55 1.3396 . ?
F5 C55 1.3390 . ?
F6 C55 1.3392 . ?
S2' O10' 1.4440 . ?
S2' O11' 1.4459 . ?
S2' O12' 1.4464 . ?
S2' C55' 1.8513 . ?
F4' C55' 1.3394 . ?
F5' C55' 1.3390 . ?
F6' C55' 1.3387 . ?
S2* O10* 1.4468 . ?
S2* O11* 1.4444 . ?
S2* O12* 1.4458 . ?
S2* C55* 1.8517 . ?
F4* C55* 1.3386 . ?
F5* C55* 1.3400 . ?
F6* C55* 1.3391 . ?
O13 C61 1.375(17) . ?
O13 C62 1.418(17) . ?
C60 C61 1.500(17) . ?
C62 C63 1.42(2) . ?
N6 C56 1.134(6) . ?
C56 C57 1.445(7) . ?
N7 C58 1.095(7) . ?
C58 C59 1.439(8) . ?
N8* C60* 1.1622 . ?
C60* C61* 1.4530 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 118.11(13) . . ?
N3 Cu1 N1 121.61(12) . . ?
N3 Cu1 N2 118.30(13) . . ?
N4 Cu1 N1 85.18(12) . . ?
N4 Cu1 N2 85.26(12) . . ?
N4 Cu1 N3 85.50(13) . . ?
N5 Cu1 N1 95.36(12) . . ?
N5 Cu1 N2 94.26(12) . . ?
N5 Cu1 N3 94.41(13) . . ?
N5 Cu1 N4 179.40(13) . . ?
C5 O1 C8 118.2(3) . . ?
C6 O2 C9 112.5(3) . . ?
C20 O3 C23 116.8(3) . . ?
C21 O4 C24 112.5(3) . . ?
C36 O5 C39 113.2(3) . . ?
C35 O6 C38 117.0(3) . . ?
C15 N1 Cu1 119.6(2) . . ?
C46 N1 Cu1 103.1(2) . . ?
C46 N1 C15 110.3(3) . . ?
C30 N2 Cu1 118.9(3) . . ?
C48 N2 Cu1 103.3(2) . . ?
C48 N2 C30 109.7(3) . . ?
C45 N3 Cu1 118.2(2) . . ?
C50 N3 Cu1 103.6(3) . . ?
C50 N3 C45 110.4(3) . . ?
C47 N4 Cu1 108.5(2) . . ?
C49 N4 Cu1 108.3(2) . . ?
C49 N4 C47 110.7(3) . . ?
C49 N4 C51 110.6(3) . . ?
C51 N4 Cu1 108.0(2) . . ?
C51 N4 C47 110.5(3) . . ?
C52 N5 Cu1 178.0(3) . . ?
C2 C1 C33 109.5(3) . . ?
C3 C2 C1 124.9(3) . . ?
C3 C2 C7 118.2(3) . . ?
C7 C2 C1 116.7(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C16 122.5(3) . . ?
C4 C3 C16 117.8(3) . . ?
C5 C4 C3 121.5(3) . . ?
O1 C5 C4 126.2(3) . . ?
O1 C5 C6 115.4(3) . . ?
C4 C5 C6 118.4(3) . . ?
O2 C6 C5 119.3(3) . . ?
C7 C6 O2 120.4(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C2 122.0(3) . . ?
C10 C9 O2 120.1(3) . . ?
C14 C9 O2 118.7(3) . . ?
C14 C9 C10 121.2(3) . . ?
C9 C10 C11 119.4(4) . . ?
C12 C11 C10 120.4(4) . . ?
C11 C12 C15 120.4(4) . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 C15 121.2(4) . . ?
C12 C13 C14 121.9(4) . . ?
C9 C14 C13 118.6(4) . . ?
C12 C15 N1 113.2(3) . . ?
C17 C16 C3 110.9(3) . . ?
C18 C17 C16 124.2(4) . . ?
C18 C17 C22 118.2(3) . . ?
C22 C17 C16 117.5(3) . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 C31 123.5(3) . . ?
C19 C18 C31 116.8(3) . . ?
C20 C19 C18 121.4(3) . . ?
O3 C20 C19 125.6(3) . . ?
O3 C20 C21 115.6(4) . . ?
C19 C20 C21 118.8(3) . . ?
O4 C21 C20 119.0(3) . . ?
C22 C21 O4 121.0(3) . . ?
C22 C21 C20 120.0(4) . . ?
C21 C22 C17 121.9(3) . . ?
C25 C24 O4 120.0(3) . . ?
C29 C24 O4 119.4(4) . . ?
C29 C24 C25 120.6(4) . . ?
C26 C25 C24 120.3(4) . . ?
C25 C26 C27 120.0(4) . . ?
C26 C27 C30 120.5(4) . . ?
C28 C27 C26 118.8(4) . . ?
C28 C27 C30 120.5(4) . . ?
C27 C28 C29 121.2(4) . . ?
C24 C29 C28 119.1(4) . . ?
N2 C30 C27 114.6(3) . . ?
C32 C31 C18 111.5(3) . . ?
C33 C32 C31 123.7(3) . . ?
C33 C32 C37 118.1(3) . . ?
C37 C32 C31 118.1(3) . . ?
C32 C33 C1 123.0(3) . . ?
C32 C33 C34 119.6(3) . . ?
C34 C33 C1 117.3(3) . . ?
C35 C34 C33 122.0(4) . . ?
O6 C35 C34 125.6(4) . . ?
O6 C35 C36 116.4(3) . . ?
C34 C35 C36 118.1(4) . . ?
C35 C36 O5 119.3(3) . . ?
C37 C36 O5 120.0(3) . . ?
C37 C36 C35 120.7(3) . . ?
C36 C37 C32 121.4(3) . . ?
C40 C39 O5 120.0(3) . . ?
C40 C39 C44 120.8(4) . . ?
C44 C39 O5 119.1(4) . . ?
C39 C40 C41 119.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C41 C42 C45 120.6(4) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 C45 121.0(4) . . ?
C42 C43 C44 121.4(4) . . ?
C39 C44 C43 119.2(4) . . ?
C42 C45 N3 113.3(3) . . ?
N1 C46 C47 108.8(3) . . ?
N4 C47 C46 109.2(3) . . ?
N2 C48 C49 108.9(3) . . ?
N4 C49 C48 109.6(3) . . ?
N3 C50 C51 108.9(3) . . ?
N4 C51 C50 109.6(3) . . ?
N5 C52 C53 179.6(4) . . ?
O7 S1 C54 101.4(5) . . ?
O8 S1 O7 116.9(7) . . ?
O8 S1 C54 97.9(6) . . ?
O9 S1 O7 116.3(7) . . ?
O9 S1 O8 116.0(9) . . ?
O9 S1 C54 104.0(7) . . ?
O7 S1* O8* 109.6(7) . . ?
O7 S1* O9* 116.5(8) . . ?
O7 S1* C54 106.2(7) . . ?
O8* S1* O9* 114.2(10) . . ?
O8* S1* C54 106.6(7) . . ?
O9* S1* C54 102.8(7) . . ?
F1 C54 S1 111.7(4) . . ?
F1 C54 S1* 113.3(5) . . ?
F1 C54 F2 108.0(6) . . ?
F1 C54 F3* 100.6(8) . . ?
F2 C54 S1 106.5(6) . . ?
F2* C54 S1* 116.4(7) . . ?
F2* C54 F1 105.1(9) . . ?
F2* C54 F3* 107.8(10) . . ?
F3 C54 S1 110.6(9) . . ?
F3 C54 F1 115.0(8) . . ?
F3 C54 F2 104.5(8) . . ?
F3* C54 S1* 112.2(10) . . ?
O10 S2 C55 102.4 . . ?
O11 S2 O10 115.5 . . ?
O11 S2 O12 115.6 . . ?
O11 S2 C55 102.4 . . ?
O12 S2 O10 115.5 . . ?
O12 S2 C55 102.3 . . ?
F4 C55 S2 111.8 . . ?
F5 C55 S2 111.9 . . ?
F5 C55 F4 107.0 . . ?
F5 C55 F6 107.0 . . ?
F6 C55 S2 111.8 . . ?
F6 C55 F4 107.0 . . ?
O10' S2' O11' 115.6 . . ?
O10' S2' O12' 115.5 . . ?
O10' S2' C55' 102.5 . . ?
O11' S2' O12' 115.5 . . ?
O11' S2' C55' 102.4 . . ?
O12' S2' C55' 102.4 . . ?
F4' C55' S2' 111.9 . . ?
F5' C55' S2' 111.9 . . ?
F5' C55' F4' 107.0 . . ?
F6' C55' S2' 111.8 . . ?
F6' C55' F4' 107.0 . . ?
F6' C55' F5' 107.0 . . ?
O10* S2* C55* 102.3 . . ?
O11* S2* O10* 115.6 . . ?
O11* S2* O12* 115.6 . . ?
O11* S2* C55* 102.4 . . ?
O12* S2* O10* 115.5 . . ?
O12* S2* C55* 102.4 . . ?
F4* C55* S2* 111.9 . . ?
F4* C55* F5* 106.9 . . ?
F4* C55* F6* 106.9 . . ?
F5* C55* S2* 111.9 . . ?
F6* C55* S2* 111.9 . . ?
F6* C55* F5* 107.0 . . ?
C61 O13 C62 115.0(15) . . ?
O13 C61 C60 114.3(13) . . ?
C63 C62 O13 125.6(17) . . ?
N6 C56 C57 179.1(6) . . ?
N7 C58 C59 176.9(8) . . ?
N8* C60* C61* 179.96(9) . . ?

_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_9752_CuL1N3_OTf2
_database_code_depnum_ccdc_archive 'CCDC 2359100'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2024-05-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C51 H54 Cu N7 O6, C F3 O3 S, C4 H7 N'
_chemical_formula_sum            'C56 H61 Cu F3 N8 O9 S'
_chemical_formula_weight         1142.72

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'
S S 0.1246 0.1234 '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                   18.0509(4)
_cell_length_b                   16.2265(2)
_cell_length_c                   20.4026(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.111(3)
_cell_angle_gamma                90
_cell_volume                     5411.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43652
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4810
_cell_measurement_theta_min      2.4280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  17.00   0.50   15.50    --    5.07 -37.00   0.00  180
  2  ω     -9.00  24.00   0.50   15.50    --   -5.38 -99.00   0.00   66
  3  ω     39.00  84.00   0.50   15.50    --    5.07-178.00   0.00   90
  4  ω    -23.00   2.00   0.50   15.50    --   -5.38 -99.00 -60.00   50
  5  ω     39.00  84.00   0.50   15.50    --    5.07-178.00 -30.00   90
  6  ω     40.00  66.00   0.50   15.50    --    5.07-178.00-120.00   52
  7  ω     56.00  81.00   0.50   15.50    --    5.07-178.00-150.00   50
  8  ω    -71.00  16.00   0.50   15.50    --   -5.38 -77.00   0.00  174
  9  ω    -85.00   5.00   0.50   15.50    --   -5.38 -19.00-180.00  180
 10  ω    -83.00   9.00   0.50   15.50    --   -5.38 -37.00  90.00  184
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0414026000
_diffrn_orient_matrix_UB_12      0.0101644000
_diffrn_orient_matrix_UB_13      -0.0089792000
_diffrn_orient_matrix_UB_21      -0.0097178000
_diffrn_orient_matrix_UB_22      -0.0059126000
_diffrn_orient_matrix_UB_23      -0.0372060000
_diffrn_orient_matrix_UB_31      -0.0086427000
_diffrn_orient_matrix_UB_32      -0.0420923000
_diffrn_orient_matrix_UB_33      0.0030660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10938
_reflns_number_total             12400
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         12400
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+6.6067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N8 \\sim N8* \\sim C53 \\sim C53* \\sim C54 \\sim C54*: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: N8(0.65) N8*(0.35) C53(0.65) C53*(0.35) C54(0.65) H54(0.65) C54*
 (0.35) H54*(0.35) H55A(0.65) H55B(0.65) H55C(0.65) H55D(0.35) H55E(0.35)
 H55F(0.35) H56A(0.65) H56B(0.65) H56C(0.65) H56D(0.35) H56E(0.35) H56F(0.35)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C54(H54), C54*(H54*)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C16(H16A,H16B), C30(H30A,H30B), C31(H31A,H31B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C22(H22),
 C25(H25), C26(H26), C28(H28), C29(H29), C34(H34), C37(H37), C40(H40), C41(H41),
  C43(H43), C44(H44)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C55(H55A,H55B,
 H55C), C55(H55D,H55E,H55F), C56(H56A,H56B,H56C), C56(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_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 0.34285(2) 0.07117(2) 0.66294(2) 0.01363(6) Uani 1 1 d . . . . .
O1 O 0.06641(9) 0.37412(8) 0.58690(7) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.19284(8) 0.47819(8) 0.61522(7) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.08257(8) 0.10793(8) 0.28086(7) 0.0179(3) Uani 1 1 d . . . . .
O4 O -0.02695(7) 0.11417(8) 0.33687(7) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.39799(8) 0.49255(9) 0.45674(7) 0.0197(3) Uani 1 1 d . . . . .
O6 O 0.36989(8) 0.35123(8) 0.37952(7) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.41349(9) 0.15646(9) 0.74414(8) 0.0154(3) Uani 1 1 d . . . . .
H1 H 0.379698 0.173129 0.770102 0.019 Uiso 1 1 calc R U . . .
N2 N 0.25471(9) -0.02118(9) 0.64422(8) 0.0142(3) Uani 1 1 d . . . . .
H2 H 0.256550 -0.058848 0.606148 0.017 Uiso 1 1 calc R U . . .
N3 N 0.41041(10) 0.04533(10) 0.59530(8) 0.0179(3) Uani 1 1 d . . . . .
H3 H 0.456515 0.085543 0.608687 0.021 Uiso 1 1 calc R U . . .
N4 N 0.42199(9) -0.01527(9) 0.73115(8) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.26355(11) 0.15138(10) 0.60361(10) 0.0255(4) Uani 1 1 d . . . . .
N6 N 0.22340(10) 0.18628(10) 0.63297(10) 0.0237(4) Uani 1 1 d . . . . .
N7 N 0.18517(12) 0.21969(12) 0.65668(11) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.10226(11) 0.54717(11) 0.35862(10) 0.0149(3) Uani 1 1 d . . . . .
H1A H 0.052986 0.547177 0.311897 0.018 Uiso 1 1 calc R U . . .
H1B H 0.117286 0.605038 0.373805 0.018 Uiso 1 1 calc R U . . .
C2 C 0.08481(11) 0.50105(11) 0.41582(10) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.02224(11) 0.44352(11) 0.40050(10) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.01444(11) 0.40175(11) 0.45749(10) 0.0155(4) Uani 1 1 d . . . . .
H4 H -0.030093 0.364888 0.446789 0.019 Uiso 1 1 calc R U . . .
C5 C 0.06990(12) 0.41279(11) 0.52893(10) 0.0167(4) Uani 1 1 d . . . . .
C6 C 0.13444(11) 0.46810(12) 0.54360(10) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.14029(11) 0.51270(11) 0.48881(10) 0.0168(4) Uani 1 1 d . . . . .
H7 H 0.182706 0.552349 0.500319 0.020 Uiso 1 1 calc R U . . .
C8 C 0.00454(13) 0.31298(12) 0.57150(11) 0.0226(4) Uani 1 1 d . . . . .
H8A H -0.049256 0.337654 0.543226 0.034 Uiso 1 1 calc R U . . .
H8B H 0.006465 0.291136 0.616978 0.034 Uiso 1 1 calc R U . . .
H8C H 0.013863 0.268137 0.543711 0.034 Uiso 1 1 calc R U . . .
C9 C 0.25548(11) 0.42032(11) 0.63862(10) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.29454(11) 0.40630(11) 0.71257(10) 0.0156(4) Uani 1 1 d . . . . .
H10 H 0.281071 0.438478 0.744882 0.019 Uiso 1 1 calc R U . . .
C11 C 0.35332(11) 0.34509(11) 0.73902(10) 0.0162(4) Uani 1 1 d . . . . .
H11 H 0.377774 0.333646 0.789451 0.019 Uiso 1 1 calc R U . . .
C12 C 0.37745(11) 0.29974(11) 0.69303(11) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.34192(13) 0.31916(13) 0.61978(11) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.359918 0.291559 0.588083 0.030 Uiso 1 1 calc R U . . .
C14 C 0.28038(13) 0.37836(13) 0.59188(11) 0.0248(4) Uani 1 1 d . . . . .
H14 H 0.255680 0.389949 0.541478 0.030 Uiso 1 1 calc R U . . .
C15 C 0.44243(11) 0.23424(11) 0.72297(11) 0.0200(4) Uani 1 1 d . . . . .
H15A H 0.462778 0.220924 0.686155 0.024 Uiso 1 1 calc R U . . .
H15B H 0.488929 0.256605 0.765930 0.024 Uiso 1 1 calc R U . . .
C16 C -0.03711(11) 0.41805(11) 0.32412(10) 0.0153(4) Uani 1 1 d . . . . .
H16A H -0.092746 0.411620 0.321708 0.018 Uiso 1 1 calc R U . . .
H16B H -0.039117 0.461409 0.289264 0.018 Uiso 1 1 calc R U . . .
C17 C -0.00945(10) 0.33702(11) 0.30407(9) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.04560(11) 0.33338(11) 0.27211(9) 0.0139(3) Uani 1 1 d . . . . .
C19 C 0.07560(11) 0.25684(11) 0.26269(9) 0.0147(3) Uani 1 1 d . . . . .
H19 H 0.111685 0.254530 0.239788 0.018 Uiso 1 1 calc R U . . .
C20 C 0.05390(11) 0.18446(11) 0.28597(9) 0.0139(3) Uani 1 1 d . . . . .
C21 C -0.00247(10) 0.18785(11) 0.31635(9) 0.0132(3) Uani 1 1 d . . . . .
C22 C -0.03420(10) 0.26267(11) 0.32416(9) 0.0143(3) Uani 1 1 d . . . . .
H22 H -0.073647 0.263981 0.343526 0.017 Uiso 1 1 calc R U . . .
C23 C 0.15255(11) 0.10513(12) 0.26500(11) 0.0185(4) Uani 1 1 d . . . . .
H23A H 0.137431 0.125276 0.215688 0.028 Uiso 1 1 calc R U . . .
H23B H 0.172173 0.048219 0.269006 0.028 Uiso 1 1 calc R U . . .
H23C H 0.195967 0.139986 0.299444 0.028 Uiso 1 1 calc R U . . .
C24 C 0.02523(11) 0.08797(11) 0.40721(10) 0.0140(3) Uani 1 1 d . . . . .
C25 C 0.08104(12) 0.02585(13) 0.41747(11) 0.0224(4) Uani 1 1 d . . . . .
H25 H 0.087224 0.002672 0.377319 0.027 Uiso 1 1 calc R U . . .
C26 C 0.12841(12) -0.00274(13) 0.48738(11) 0.0225(4) Uani 1 1 d . . . . .
H26 H 0.166204 -0.046316 0.494491 0.027 Uiso 1 1 calc R U . . .
C27 C 0.12112(11) 0.03166(12) 0.54697(10) 0.0162(4) Uani 1 1 d . . . . .
C28 C 0.06245(12) 0.09221(12) 0.53443(11) 0.0203(4) Uani 1 1 d . . . . .
H28 H 0.054861 0.114707 0.574136 0.024 Uiso 1 1 calc R U . . .
C29 C 0.01447(12) 0.12069(12) 0.46482(11) 0.0209(4) Uani 1 1 d . . . . .
H29 H -0.025356 0.162335 0.457126 0.025 Uiso 1 1 calc R U . . .
C30 C 0.16769(11) 0.00066(12) 0.62359(10) 0.0184(4) Uani 1 1 d . . . . .
H30A H 0.165727 0.043576 0.657302 0.022 Uiso 1 1 calc R U . . .
H30B H 0.139220 -0.048621 0.630170 0.022 Uiso 1 1 calc R U . . .
C31 C 0.07678(11) 0.40935(11) 0.24786(10) 0.0153(3) Uani 1 1 d . . . . .
H31A H 0.037124 0.454870 0.238864 0.018 Uiso 1 1 calc R U . . .
H31B H 0.080169 0.397037 0.201687 0.018 Uiso 1 1 calc R U . . .
C32 C 0.16066(11) 0.43738(11) 0.30358(9) 0.0137(3) Uani 1 1 d . . . . .
C33 C 0.17237(11) 0.50381(11) 0.35035(9) 0.0141(3) Uani 1 1 d . . . . .
C34 C 0.25216(11) 0.52584(11) 0.39922(10) 0.0152(3) Uani 1 1 d . . . . .
H34 H 0.260386 0.575030 0.426693 0.018 Uiso 1 1 calc R U . . .
C35 C 0.31920(11) 0.47737(11) 0.40825(10) 0.0150(3) Uani 1 1 d . . . . .
C36 C 0.30545(11) 0.40666(11) 0.36555(10) 0.0142(3) Uani 1 1 d . . . . .
C37 C 0.22887(11) 0.39015(11) 0.31149(10) 0.0147(3) Uani 1 1 d . . . . .
H37 H 0.222318 0.345886 0.279014 0.018 Uiso 1 1 calc R U . . .
C38 C 0.41137(13) 0.56558(14) 0.49989(12) 0.0287(5) Uani 1 1 d . . . . .
H38A H 0.391761 0.613718 0.468147 0.043 Uiso 1 1 calc R U . . .
H38B H 0.469967 0.571685 0.530822 0.043 Uiso 1 1 calc R U . . .
H38C H 0.381512 0.561228 0.530195 0.043 Uiso 1 1 calc R U . . .
C39 C 0.36604(11) 0.27915(11) 0.41570(10) 0.0159(4) Uani 1 1 d . . . . .
C40 C 0.43459(12) 0.22867(12) 0.43886(10) 0.0196(4) Uani 1 1 d . . . . .
H40 H 0.481609 0.244774 0.432326 0.024 Uiso 1 1 calc R U . . .
C41 C 0.43300(13) 0.15406(12) 0.47180(11) 0.0226(4) Uani 1 1 d . . . . .
H41 H 0.479650 0.119195 0.487689 0.027 Uiso 1 1 calc R U . . .
C42 C 0.36480(13) 0.12903(12) 0.48215(10) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.29803(12) 0.18166(13) 0.46049(10) 0.0223(4) Uani 1 1 d . . . . .
H43 H 0.251610 0.166275 0.468268 0.027 Uiso 1 1 calc R U . . .
C44 C 0.29819(12) 0.25684(13) 0.42746(11) 0.0209(4) Uani 1 1 d . . . . .
H44 H 0.252307 0.292603 0.413084 0.025 Uiso 1 1 calc R U . . .
C45 C 0.36322(14) 0.04583(13) 0.51508(11) 0.0258(4) Uani 1 1 d . . . . .
H45A H 0.305758 0.030414 0.502709 0.031 Uiso 1 1 calc R U . . .
H45B H 0.386379 0.003905 0.493788 0.031 Uiso 1 1 calc R U . . .
C46 C 0.48545(11) 0.11100(12) 0.79710(10) 0.0185(4) Uani 1 1 d . . . . .
H46A H 0.506088 0.138655 0.844813 0.022 Uiso 1 1 calc R U . . .
H46B H 0.529796 0.110869 0.780690 0.022 Uiso 1 1 calc R U . . .
C47 C 0.46100(12) 0.02317(11) 0.80396(10) 0.0180(4) Uani 1 1 d . . . . .
H47A H 0.509988 -0.008886 0.835178 0.022 Uiso 1 1 calc R U . . .
H47B H 0.422243 0.022962 0.826694 0.022 Uiso 1 1 calc R U . . .
C48 C 0.28685(11) -0.06735(11) 0.71377(10) 0.0166(4) Uani 1 1 d . . . . .
H48A H 0.253941 -0.117699 0.708894 0.020 Uiso 1 1 calc R U . . .
H48B H 0.284043 -0.032685 0.752585 0.020 Uiso 1 1 calc R U . . .
C49 C 0.37479(11) -0.09010(11) 0.73210(10) 0.0167(4) Uani 1 1 d . . . . .
H49A H 0.399859 -0.115827 0.780660 0.020 Uiso 1 1 calc R U . . .
H49B H 0.376465 -0.130600 0.696467 0.020 Uiso 1 1 calc R U . . .
C50 C 0.44500(13) -0.03728(12) 0.62190(11) 0.0223(4) Uani 1 1 d . . . . .
H50A H 0.486572 -0.051351 0.604039 0.027 Uiso 1 1 calc R U . . .
H50B H 0.401164 -0.079338 0.603814 0.027 Uiso 1 1 calc R U . . .
C51 C 0.48376(12) -0.03625(12) 0.70375(11) 0.0203(4) Uani 1 1 d . . . . .
H51A H 0.507531 -0.091036 0.722323 0.024 Uiso 1 1 calc R U . . .
H51B H 0.528523 0.004840 0.721510 0.024 Uiso 1 1 calc R U . . .
S1 S 0.29370(3) -0.24983(3) 0.55843(3) 0.01995(10) Uani 1 1 d . . . . .
F1 F 0.20343(8) -0.31969(9) 0.61586(9) 0.0395(3) Uani 1 1 d . . . . .
F2 F 0.32160(10) -0.27797(9) 0.69374(7) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.31186(8) -0.38735(7) 0.63106(7) 0.0289(3) Uani 1 1 d . . . . .
O7 O 0.25645(10) -0.17215(9) 0.56178(8) 0.0299(3) Uani 1 1 d . . . . .
O8 O 0.38117(10) -0.24586(10) 0.58315(10) 0.0353(4) Uani 1 1 d . . . . .
O9 O 0.25004(11) -0.29670(9) 0.49348(8) 0.0343(4) Uani 1 1 d . . . . .
C52 C 0.28153(13) -0.31169(13) 0.62790(11) 0.0230(4) Uani 1 1 d . . . . .
N8 N 0.4039(11) -0.1080(9) 0.3498(8) 0.053(3) Uani 0.65 1 d . U P A 1
N8* N 0.402(2) -0.0899(16) 0.3609(15) 0.049(4) Uani 0.35 1 d . U P B 2
C53 C 0.3563(4) -0.1375(5) 0.3629(3) 0.0393(14) Uani 0.65 1 d . U P A 1
C53* C 0.3379(8) -0.1242(8) 0.3434(6) 0.032(2) Uani 0.35 1 d . U P B 2
C54 C 0.2939(2) -0.1802(2) 0.37858(18) 0.0281(7) Uani 0.65 1 d . U P A 1
H54 H 0.319621 -0.198105 0.430358 0.034 Uiso 0.65 1 calc R U P A 1
C54* C 0.2542(4) -0.1587(4) 0.3221(3) 0.0298(13) Uani 0.35 1 d . U P B 2
H54* H 0.219200 -0.145137 0.270222 0.036 Uiso 0.35 1 calc R U P B 2
C55 C 0.26214(19) -0.25593(16) 0.33172(16) 0.0430(6) Uani 1 1 d . . . . .
H55A H 0.226449 -0.287095 0.347904 0.065 Uiso 0.65 1 calc R U P A 1
H55B H 0.308316 -0.290612 0.335709 0.065 Uiso 0.65 1 calc R U P A 1
H55C H 0.231092 -0.239169 0.281195 0.065 Uiso 0.65 1 calc R U P A 1
H55D H 0.296890 -0.269254 0.382450 0.065 Uiso 0.35 1 calc R U P A 2
H55E H 0.286700 -0.278478 0.300958 0.065 Uiso 0.35 1 calc R U P A 2
H55F H 0.207749 -0.280038 0.317688 0.065 Uiso 0.35 1 calc R U P A 2
C56 C 0.21915(17) -0.12182(17) 0.36732(15) 0.0437(6) Uani 1 1 d . . . . .
H56A H 0.190087 -0.107521 0.315962 0.065 Uiso 0.65 1 calc R U P A 1
H56B H 0.239356 -0.071433 0.395867 0.065 Uiso 0.65 1 calc R U P A 1
H56C H 0.181744 -0.150384 0.383155 0.065 Uiso 0.65 1 calc R U P A 1
H56D H 0.163309 -0.142371 0.352562 0.065 Uiso 0.35 1 calc R U P A 2
H56E H 0.217966 -0.061757 0.361918 0.065 Uiso 0.35 1 calc R U P A 2
H56F H 0.252520 -0.136412 0.418029 0.065 Uiso 0.35 1 calc R U P 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 N1 2.1198(15) . ?
Cu1 N2 2.0992(15) . ?
Cu1 N3 2.2352(16) . ?
Cu1 N4 2.0634(15) . ?
Cu1 N5 1.9333(17) . ?
O1 C5 1.364(2) . ?
O1 C8 1.426(2) . ?
O2 C6 1.402(2) . ?
O2 C9 1.389(2) . ?
O3 C20 1.366(2) . ?
O3 C23 1.432(2) . ?
O4 C21 1.399(2) . ?
O4 C24 1.407(2) . ?
O5 C35 1.367(2) . ?
O5 C38 1.434(2) . ?
O6 C36 1.401(2) . ?
O6 C39 1.400(2) . ?
N1 C15 1.498(2) . ?
N1 C46 1.486(2) . ?
N2 C30 1.486(2) . ?
N2 C48 1.488(2) . ?
N3 C45 1.490(2) . ?
N3 C50 1.481(2) . ?
N4 C47 1.485(2) . ?
N4 C49 1.488(2) . ?
N4 C51 1.483(2) . ?
N5 N6 1.254(3) . ?
N6 N7 1.135(3) . ?
C1 C2 1.527(2) . ?
C1 C33 1.519(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.404(3) . ?
C3 C16 1.526(2) . ?
C4 C5 1.386(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.373(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.392(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.507(3) . ?
C13 C14 1.394(3) . ?
C16 C17 1.523(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.407(2) . ?
C18 C19 1.400(3) . ?
C18 C31 1.522(2) . ?
C19 C20 1.384(3) . ?
C20 C21 1.399(2) . ?
C21 C22 1.380(3) . ?
C24 C25 1.377(3) . ?
C24 C29 1.376(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.387(3) . ?
C27 C30 1.513(2) . ?
C28 C29 1.392(3) . ?
C31 C32 1.527(2) . ?
C32 C33 1.395(3) . ?
C32 C37 1.400(3) . ?
C33 C34 1.406(2) . ?
C34 C35 1.388(3) . ?
C35 C36 1.398(3) . ?
C36 C37 1.380(3) . ?
C39 C40 1.389(3) . ?
C39 C44 1.392(3) . ?
C40 C41 1.391(3) . ?
C41 C42 1.395(3) . ?
C42 C43 1.388(3) . ?
C42 C45 1.514(3) . ?
C43 C44 1.394(3) . ?
C46 C47 1.516(3) . ?
C48 C49 1.514(3) . ?
C50 C51 1.512(3) . ?
S1 O7 1.4439(15) . ?
S1 O8 1.4407(17) . ?
S1 O9 1.4384(16) . ?
S1 C52 1.825(2) . ?
F1 C52 1.331(2) . ?
F2 C52 1.342(2) . ?
F3 C52 1.335(2) . ?
N8 C53 1.11(2) . ?
N8* C53* 1.19(4) . ?
C53 C54 1.469(9) . ?
C53* C54* 1.492(15) . ?
C54 C55 1.513(4) . ?
C54 C56 1.583(4) . ?
C54* C55 1.589(7) . ?
C54* C56 1.451(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 107.46(6) . . ?
N2 Cu1 N1 140.03(6) . . ?
N2 Cu1 N3 108.89(6) . . ?
N4 Cu1 N1 84.38(6) . . ?
N4 Cu1 N2 83.79(6) . . ?
N4 Cu1 N3 83.45(6) . . ?
N5 Cu1 N1 95.15(7) . . ?
N5 Cu1 N2 93.68(7) . . ?
N5 Cu1 N3 101.11(7) . . ?
N5 Cu1 N4 175.33(7) . . ?
C5 O1 C8 116.70(15) . . ?
C9 O2 C6 114.93(14) . . ?
C20 O3 C23 116.45(14) . . ?
C21 O4 C24 113.80(13) . . ?
C35 O5 C38 116.47(15) . . ?
C39 O6 C36 114.89(14) . . ?
C15 N1 Cu1 119.51(12) . . ?
C46 N1 Cu1 107.12(11) . . ?
C46 N1 C15 108.89(14) . . ?
C30 N2 Cu1 120.64(12) . . ?
C30 N2 C48 109.13(14) . . ?
C48 N2 Cu1 103.14(11) . . ?
C45 N3 Cu1 118.02(13) . . ?
C50 N3 Cu1 101.49(11) . . ?
C50 N3 C45 111.27(15) . . ?
C47 N4 Cu1 106.74(11) . . ?
C47 N4 C49 111.16(14) . . ?
C49 N4 Cu1 109.09(11) . . ?
C51 N4 Cu1 108.53(11) . . ?
C51 N4 C47 111.11(15) . . ?
C51 N4 C49 110.10(14) . . ?
N6 N5 Cu1 115.42(14) . . ?
N7 N6 N5 176.9(2) . . ?
C33 C1 C2 108.04(14) . . ?
C3 C2 C1 124.51(16) . . ?
C3 C2 C7 118.09(17) . . ?
C7 C2 C1 117.17(16) . . ?
C2 C3 C4 119.60(17) . . ?
C2 C3 C16 124.11(16) . . ?
C4 C3 C16 116.19(16) . . ?
C5 C4 C3 121.81(18) . . ?
O1 C5 C4 125.03(18) . . ?
O1 C5 C6 116.78(17) . . ?
C4 C5 C6 118.19(17) . . ?
C5 C6 O2 119.18(17) . . ?
C7 C6 O2 120.22(17) . . ?
C7 C6 C5 120.59(17) . . ?
C6 C7 C2 121.55(18) . . ?
O2 C9 C14 123.19(17) . . ?
C10 C9 O2 116.66(16) . . ?
C10 C9 C14 120.14(17) . . ?
C11 C10 C9 119.58(17) . . ?
C10 C11 C12 121.39(17) . . ?
C11 C12 C15 120.62(17) . . ?
C13 C12 C11 117.97(17) . . ?
C13 C12 C15 121.36(18) . . ?
C12 C13 C14 121.29(19) . . ?
C9 C14 C13 119.35(18) . . ?
N1 C15 C12 113.86(15) . . ?
C17 C16 C3 109.87(14) . . ?
C18 C17 C16 122.62(16) . . ?
C18 C17 C22 118.34(17) . . ?
C22 C17 C16 118.78(16) . . ?
C17 C18 C31 123.35(16) . . ?
C19 C18 C17 119.52(16) . . ?
C19 C18 C31 117.12(16) . . ?
C20 C19 C18 121.55(16) . . ?
O3 C20 C19 124.99(16) . . ?
O3 C20 C21 116.10(16) . . ?
C19 C20 C21 118.91(17) . . ?
O4 C21 C20 118.71(16) . . ?
C22 C21 O4 121.20(15) . . ?
C22 C21 C20 120.08(16) . . ?
C21 C22 C17 121.48(16) . . ?
C25 C24 O4 120.40(16) . . ?
C29 C24 O4 118.58(16) . . ?
C29 C24 C25 120.78(17) . . ?
C24 C25 C26 119.36(18) . . ?
C27 C26 C25 121.00(18) . . ?
C26 C27 C30 123.47(17) . . ?
C28 C27 C26 118.05(17) . . ?
C28 C27 C30 118.19(17) . . ?
C27 C28 C29 121.29(18) . . ?
C24 C29 C28 119.42(18) . . ?
N2 C30 C27 115.41(15) . . ?
C18 C31 C32 112.69(14) . . ?
C33 C32 C31 123.64(16) . . ?
C33 C32 C37 118.26(16) . . ?
C37 C32 C31 117.94(16) . . ?
C32 C33 C1 122.85(16) . . ?
C32 C33 C34 119.59(16) . . ?
C34 C33 C1 117.03(16) . . ?
C35 C34 C33 121.51(17) . . ?
O5 C35 C34 125.06(16) . . ?
O5 C35 C36 117.01(16) . . ?
C34 C35 C36 117.92(16) . . ?
C35 C36 O6 119.21(16) . . ?
C37 C36 O6 120.10(16) . . ?
C37 C36 C35 120.67(16) . . ?
C36 C37 C32 121.29(17) . . ?
C40 C39 O6 115.82(16) . . ?
C40 C39 C44 120.65(18) . . ?
C44 C39 O6 123.51(16) . . ?
C39 C40 C41 118.67(18) . . ?
C40 C41 C42 121.81(18) . . ?
C41 C42 C45 120.73(19) . . ?
C43 C42 C41 118.40(18) . . ?
C43 C42 C45 120.86(19) . . ?
C42 C43 C44 120.85(19) . . ?
C39 C44 C43 119.55(18) . . ?
N3 C45 C42 112.50(16) . . ?
N1 C46 C47 109.57(14) . . ?
N4 C47 C46 109.61(15) . . ?
N2 C48 C49 107.58(15) . . ?
N4 C49 C48 110.12(14) . . ?
N3 C50 C51 108.67(16) . . ?
N4 C51 C50 110.44(15) . . ?
O7 S1 C52 103.38(10) . . ?
O8 S1 O7 114.05(10) . . ?
O8 S1 C52 103.18(10) . . ?
O9 S1 O7 114.90(10) . . ?
O9 S1 O8 115.91(11) . . ?
O9 S1 C52 103.01(9) . . ?
F1 C52 S1 112.19(15) . . ?
F1 C52 F2 107.65(18) . . ?
F1 C52 F3 107.45(16) . . ?
F2 C52 S1 111.21(14) . . ?
F3 C52 S1 111.18(14) . . ?
F3 C52 F2 106.90(17) . . ?
N8 C53 C54 177.3(10) . . ?
N8* C53* C54* 174.1(17) . . ?
C53 C54 C55 111.4(4) . . ?
C53 C54 C56 111.8(4) . . ?
C55 C54 C56 108.9(3) . . ?
C53* C54* C55 108.0(6) . . ?
C56 C54* C53* 108.7(7) . . ?
C56 C54* C55 111.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.700
