# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_16tn005b_0ma
_database_code_depnum_ccdc_archive 'CCDC 1872365'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Nicholls'
;University of Tasmania
Australia
;
_audit_update_record             
;
2018-10-10 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_audit_creation_date             2018-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H40 Cu N4 O4, F6 P'
_chemical_formula_sum            'C52 H40 Cu F6 N4 O4 P'
_chemical_formula_weight         993.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.7555(4)
_cell_length_b                   14.1948(4)
_cell_length_c                   14.2099(6)
_cell_angle_alpha                100.0947(18)
_cell_angle_beta                 118.9449(11)
_cell_angle_gamma                106.6158(14)
_cell_volume                     2157.70(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0698 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.8944.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cut
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70597
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.774
_diffrn_reflns_theta_max         66.774
_diffrn_reflns_theta_min         3.504
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker AXS PHOTON-100'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  
'Bruker multilayer X-ray optics (Goebel mirror)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6528
_reflns_number_total             7587
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v2016.1-0  (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.042
_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)+(0.0358P)²+3.1007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1A)=Sof(F6A)=Sof(F3A)=Sof(F2A)=Sof(F4A)=Sof(F5A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30),
  C31(H31), C34(H34), C35(H35), C38(H38), C39(H39), C42(H42), C43(H43),
 C46(H46), C47(H47), C49(H49), C50(H50)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18981(3) 0.94485(3) 0.25184(3) 0.01857(10) Uani 1 1 d . . . . .
O1 O 0.58219(16) 0.92820(13) 0.15703(16) 0.0310(4) Uani 1 1 d . . . . .
O2 O -0.29934(16) 0.52497(13) -0.08933(15) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.17384(17) 1.38683(14) 0.34111(16) 0.0345(4) Uani 1 1 d . . . . .
O4 O 0.08491(17) 0.73512(14) 0.56664(15) 0.0302(4) Uani 1 1 d . . . . .
N1 N 0.33232(17) 1.07793(14) 0.39308(15) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.09222(17) 0.97819(14) 0.31278(16) 0.0175(4) Uani 1 1 d . . . . .
N3 N 0.19922(16) 0.97319(15) 0.11892(16) 0.0191(4) Uani 1 1 d . . . . .
N4 N 0.17113(16) 0.79989(15) 0.17635(16) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.5365(2) 1.12734(19) 0.3060(2) 0.0227(5) Uani 1 1 d . . . . .
H1 H 0.551150 1.199335 0.317786 0.027 Uiso 1 1 calc R . . . .
C2 C 0.5652(2) 1.07581(19) 0.2384(2) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.596577 1.111557 0.201623 0.029 Uiso 1 1 calc R . . . .
C3 C 0.5484(2) 0.97161(19) 0.2239(2) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.5019(2) 0.91900(18) 0.2773(2) 0.0222(5) Uani 1 1 d . . . . .
H4 H 0.492095 0.848411 0.269257 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4701(2) 0.97087(18) 0.34270(19) 0.0199(5) Uani 1 1 d . . . . .
H5 H 0.436905 0.934555 0.377944 0.024 Uiso 1 1 calc R . . . .
C6 C 0.4860(2) 1.07492(18) 0.35746(19) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.4462(2) 1.12935(18) 0.4215(2) 0.0202(5) Uani 1 1 d . . . . .
C8 C 0.5246(2) 1.23261(19) 0.5073(2) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.605813 1.267732 0.527145 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4836(2) 1.28188(19) 0.5618(2) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.536914 1.350635 0.620829 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3621(2) 1.23079(18) 0.5304(2) 0.0228(5) Uani 1 1 d . . . . .
C11 C 0.2892(2) 1.12802(17) 0.44390(19) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.3097(2) 1.27869(19) 0.5787(2) 0.0263(5) Uani 1 1 d . . . . .
H12 H 0.358662 1.347929 0.637101 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1915(2) 1.2266(2) 0.5424(2) 0.0265(5) Uani 1 1 d . . . . .
H13 H 0.159053 1.259627 0.576434 0.032 Uiso 1 1 calc R . . . .
C14 C 0.1142(2) 1.12305(19) 0.4537(2) 0.0230(5) Uani 1 1 d . . . . .
C15 C 0.1619(2) 1.07418(18) 0.40304(19) 0.0184(5) Uani 1 1 d . . . . .
C16 C -0.0107(2) 1.0668(2) 0.4101(2) 0.0260(5) Uani 1 1 d . . . . .
H16 H -0.047242 1.096638 0.441407 0.031 Uiso 1 1 calc R . . . .
C17 C -0.0788(2) 0.96966(19) 0.3231(2) 0.0250(5) Uani 1 1 d . . . . .
H17 H -0.162584 0.931221 0.294705 0.030 Uiso 1 1 calc R . . . .
C18 C -0.0256(2) 0.92535(18) 0.2744(2) 0.0197(5) Uani 1 1 d . . . . .
C19 C -0.0992(2) 0.82046(18) 0.1797(2) 0.0194(5) Uani 1 1 d . . . . .
C20 C -0.1873(2) 0.73862(19) 0.1770(2) 0.0236(5) Uani 1 1 d . . . . .
H20 H -0.200423 0.751553 0.236886 0.028 Uiso 1 1 calc R . . . .
C21 C -0.2562(2) 0.63906(19) 0.0892(2) 0.0254(5) Uani 1 1 d . . . . .
H21 H -0.315567 0.584620 0.089147 0.030 Uiso 1 1 calc R . . . .
C22 C -0.2377(2) 0.61962(18) 0.0013(2) 0.0228(5) Uani 1 1 d . . . . .
C23 C -0.1504(2) 0.70022(18) 0.0024(2) 0.0212(5) Uani 1 1 d . . . . .
H23 H -0.136898 0.686872 -0.057214 0.025 Uiso 1 1 calc R . . . .
C24 C -0.0839(2) 0.79863(18) 0.08890(19) 0.0199(5) Uani 1 1 d . . . . .
H24 H -0.026138 0.853211 0.087334 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5491(2) 0.8173(2) 0.1246(2) 0.0329(6) Uani 1 1 d . . . . .
H25A H 0.570945 0.795189 0.071019 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.460287 0.778446 0.086629 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.593414 0.801911 0.194013 0.049 Uiso 1 1 calc GR . . . .
C26 C -0.3921(2) 0.4414(2) -0.0952(2) 0.0351(6) Uani 1 1 d . . . . .
H26A H -0.429132 0.377940 -0.163145 0.053 Uiso 1 1 calc GR . . . .
H26B H -0.455821 0.463357 -0.101695 0.053 Uiso 1 1 calc GR . . . .
H26C H -0.355167 0.425669 -0.024816 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.3116(2) 1.2535(2) 0.2292(2) 0.0256(5) Uani 1 1 d . . . . .
H27 H 0.383648 1.268406 0.229547 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3023(2) 1.33421(19) 0.2902(2) 0.0259(5) Uani 1 1 d . . . . .
H28 H 0.368499 1.403150 0.333868 0.031 Uiso 1 1 calc R . . . .
C29 C 0.1955(2) 1.3136(2) 0.2872(2) 0.0257(5) Uani 1 1 d . . . . .
C30 C 0.0997(2) 1.21203(19) 0.2242(2) 0.0239(5) Uani 1 1 d . . . . .
H30 H 0.026331 1.197955 0.221360 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1107(2) 1.13194(19) 0.1660(2) 0.0211(5) Uani 1 1 d . . . . .
H31 H 0.045173 1.062675 0.124194 0.025 Uiso 1 1 calc R . . . .
C32 C 0.2173(2) 1.15099(18) 0.1674(2) 0.0210(5) Uani 1 1 d . . . . .
C33 C 0.2277(2) 1.06467(19) 0.1034(2) 0.0215(5) Uani 1 1 d . . . . .
C34 C 0.2646(2) 1.0773(2) 0.0275(2) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.289814 1.144166 0.021065 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2640(2) 0.9929(2) -0.0366(2) 0.0292(6) Uani 1 1 d . . . . .
H35 H 0.285750 1.000449 -0.089838 0.035 Uiso 1 1 calc R . . . .
C36 C 0.2314(2) 0.8953(2) -0.0239(2) 0.0255(5) Uani 1 1 d . . . . .
C37 C 0.2042(2) 0.89062(19) 0.05953(19) 0.0210(5) Uani 1 1 d . . . . .
C38 C 0.2246(2) 0.8014(2) -0.0894(2) 0.0324(6) Uani 1 1 d . . . . .
H38 H 0.242590 0.803499 -0.145911 0.039 Uiso 1 1 calc R . . . .
C39 C 0.1932(2) 0.7101(2) -0.0719(2) 0.0313(6) Uani 1 1 d . . . . .
H39 H 0.184371 0.647950 -0.119703 0.038 Uiso 1 1 calc R . . . .
C40 C 0.1728(2) 0.7050(2) 0.0170(2) 0.0270(5) Uani 1 1 d . . . . .
C41 C 0.1819(2) 0.79617(19) 0.0854(2) 0.0212(5) Uani 1 1 d . . . . .
C42 C 0.1487(2) 0.6146(2) 0.0446(2) 0.0305(6) Uani 1 1 d . . . . .
H42 H 0.140949 0.550956 0.000515 0.037 Uiso 1 1 calc R . . . .
C43 C 0.1364(2) 0.6179(2) 0.1342(2) 0.0289(6) Uani 1 1 d . . . . .
H43 H 0.120517 0.556553 0.152699 0.035 Uiso 1 1 calc R . . . .
C44 C 0.1472(2) 0.71229(18) 0.2003(2) 0.0212(5) Uani 1 1 d . . . . .
C45 C 0.1310(2) 0.71593(18) 0.2959(2) 0.0213(5) Uani 1 1 d . . . . .
C46 C 0.1960(2) 0.80862(18) 0.3945(2) 0.0206(5) Uani 1 1 d . . . . .
H46 H 0.253773 0.870044 0.401086 0.025 Uiso 1 1 calc R . . . .
C47 C 0.1779(2) 0.81231(19) 0.4817(2) 0.0232(5) Uani 1 1 d . . . . .
H47 H 0.221970 0.876390 0.547161 0.028 Uiso 1 1 calc R . . . .
C48 C 0.0951(2) 0.72255(19) 0.4748(2) 0.0240(5) Uani 1 1 d . . . . .
C49 C 0.0294(2) 0.62975(19) 0.3781(2) 0.0271(5) Uani 1 1 d . . . . .
H49 H -0.028014 0.568461 0.372022 0.033 Uiso 1 1 calc R . . . .
C50 C 0.0483(2) 0.62723(19) 0.2907(2) 0.0267(5) Uani 1 1 d . . . . .
H50 H 0.003574 0.563193 0.225025 0.032 Uiso 1 1 calc R . . . .
C51 C 0.0174(3) 0.6415(2) 0.5730(2) 0.0355(6) Uani 1 1 d . . . . .
H51A H -0.067781 0.607208 0.504578 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.018243 0.660770 0.643154 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.055593 0.592490 0.575593 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.2680(3) 1.4919(2) 0.4061(3) 0.0442(7) Uani 1 1 d . . . . .
H52A H 0.285006 1.520547 0.355044 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.342823 1.491733 0.468120 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.241174 1.536041 0.440108 0.066 Uiso 1 1 calc GR . . . .
P1 P 0.36118(6) 0.58582(5) 0.76269(6) 0.02859(16) Uani 1 1 d . . . . .
F1 F 0.45540(18) 0.56181(16) 0.73729(19) 0.0483(6) Uani 0.893(4) 1 d . . P A 1
F2 F 0.2683(2) 0.6074(2) 0.7859(2) 0.0618(7) Uani 0.893(4) 1 d . . P A 1
F3 F 0.2952(3) 0.5989(2) 0.64178(18) 0.0675(8) Uani 0.893(4) 1 d . . P A 1
F4 F 0.4528(2) 0.70931(14) 0.82416(18) 0.0492(7) Uani 0.893(4) 1 d . . P A 1
F5 F 0.4319(2) 0.57537(17) 0.88534(17) 0.0494(6) Uani 0.893(4) 1 d . . P A 1
F6 F 0.2746(3) 0.46203(15) 0.7029(3) 0.0509(7) Uani 0.893(4) 1 d . . P A 1
F1A F 0.421(2) 0.6111(19) 0.7052(19) 0.070(7) Uiso 0.107(4) 1 d . . P A 2
F6A F 0.331(2) 0.468(2) 0.745(2) 0.061(7) Uiso 0.107(4) 1 d . . P A 2
F3A F 0.233(3) 0.540(2) 0.637(2) 0.095(9) Uiso 0.107(4) 1 d . . P A 2
F2A F 0.2483(19) 0.5542(18) 0.8004(18) 0.054(6) Uiso 0.107(4) 1 d . . P A 2
F4A F 0.375(2) 0.7038(16) 0.8042(17) 0.057(6) Uiso 0.107(4) 1 d . . P A 2
F5A F 0.470(4) 0.631(3) 0.881(4) 0.140(14) Uiso 0.107(4) 1 d . . 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 2.0456(19) . ?
Cu1 N2 2.0300(18) . ?
Cu1 N3 2.0542(18) . ?
Cu1 N4 2.0267(19) . ?
O1 C3 1.373(3) . ?
O1 C25 1.425(3) . ?
O2 C22 1.367(3) . ?
O2 C26 1.428(3) . ?
O3 C29 1.369(3) . ?
O3 C52 1.417(3) . ?
O4 C48 1.366(3) . ?
O4 C51 1.433(3) . ?
N1 C7 1.335(3) . ?
N1 C11 1.362(3) . ?
N2 C15 1.368(3) . ?
N2 C18 1.338(3) . ?
N3 C33 1.335(3) . ?
N3 C37 1.359(3) . ?
N4 C41 1.365(3) . ?
N4 C44 1.339(3) . ?
C1 C2 1.379(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.483(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.366(4) . ?
C9 C10 1.411(3) . ?
C10 C11 1.409(3) . ?
C10 C12 1.432(3) . ?
C11 C15 1.442(3) . ?
C12 C13 1.349(4) . ?
C13 C14 1.428(3) . ?
C14 C15 1.405(3) . ?
C14 C16 1.409(3) . ?
C16 C17 1.360(4) . ?
C17 C18 1.418(3) . ?
C18 C19 1.473(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.371(3) . ?
C27 C28 1.387(4) . ?
C27 C32 1.393(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.375(3) . ?
C31 C32 1.402(3) . ?
C32 C33 1.478(3) . ?
C33 C34 1.414(3) . ?
C34 C35 1.366(4) . ?
C35 C36 1.402(4) . ?
C36 C37 1.410(3) . ?
C36 C38 1.436(4) . ?
C37 C41 1.440(3) . ?
C38 C39 1.351(4) . ?
C39 C40 1.430(4) . ?
C40 C41 1.408(3) . ?
C40 C42 1.404(4) . ?
C42 C43 1.357(4) . ?
C43 C44 1.418(3) . ?
C44 C45 1.474(3) . ?
C45 C46 1.400(3) . ?
C45 C50 1.397(3) . ?
C46 C47 1.373(3) . ?
C47 C48 1.396(3) . ?
C48 C49 1.386(4) . ?
C49 C50 1.384(4) . ?
P1 F1 1.6088(19) . ?
P1 F2 1.560(2) . ?
P1 F3 1.584(2) . ?
P1 F4 1.5993(19) . ?
P1 F5 1.593(2) . ?
P1 F6 1.590(2) . ?
P1 F1A 1.43(2) . ?
P1 F6A 1.55(3) . ?
P1 F3A 1.61(3) . ?
P1 F2A 1.84(2) . ?
P1 F4A 1.60(2) . ?
P1 F5A 1.46(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N3 102.68(7) . . ?
N2 Cu1 N1 83.23(7) . . ?
N2 Cu1 N3 129.78(7) . . ?
N4 Cu1 N1 134.49(7) . . ?
N4 Cu1 N2 127.43(7) . . ?
N4 Cu1 N3 83.14(8) . . ?
C3 O1 C25 117.64(19) . . ?
C22 O2 C26 117.0(2) . . ?
C29 O3 C52 117.6(2) . . ?
C48 O4 C51 117.3(2) . . ?
C7 N1 Cu1 128.76(15) . . ?
C7 N1 C11 119.27(19) . . ?
C11 N1 Cu1 110.01(14) . . ?
C15 N2 Cu1 110.67(14) . . ?
C18 N2 Cu1 130.44(15) . . ?
C18 N2 C15 118.75(19) . . ?
C33 N3 Cu1 128.70(16) . . ?
C33 N3 C37 119.35(19) . . ?
C37 N3 Cu1 109.99(15) . . ?
C41 N4 Cu1 110.77(15) . . ?
C44 N4 Cu1 130.24(16) . . ?
C44 N4 C41 119.0(2) . . ?
C2 C1 C6 120.8(2) . . ?
C1 C2 C3 120.2(2) . . ?
O1 C3 C2 115.7(2) . . ?
O1 C3 C4 124.4(2) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 121.3(2) . . ?
C1 C6 C7 119.6(2) . . ?
C5 C6 C1 118.4(2) . . ?
C5 C6 C7 121.9(2) . . ?
N1 C7 C6 117.4(2) . . ?
N1 C7 C8 121.1(2) . . ?
C8 C7 C6 121.4(2) . . ?
C9 C8 C7 119.9(2) . . ?
C8 C9 C10 120.1(2) . . ?
C9 C10 C12 123.7(2) . . ?
C11 C10 C9 116.8(2) . . ?
C11 C10 C12 119.4(2) . . ?
N1 C11 C10 122.7(2) . . ?
N1 C11 C15 117.8(2) . . ?
C10 C11 C15 119.4(2) . . ?
C13 C12 C10 120.8(2) . . ?
C12 C13 C14 121.4(2) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 C16 116.9(2) . . ?
C16 C14 C13 123.6(2) . . ?
N2 C15 C11 117.34(19) . . ?
N2 C15 C14 123.2(2) . . ?
C14 C15 C11 119.5(2) . . ?
C17 C16 C14 119.8(2) . . ?
C16 C17 C18 120.5(2) . . ?
N2 C18 C17 120.8(2) . . ?
N2 C18 C19 118.60(19) . . ?
C17 C18 C19 120.6(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 C24 117.4(2) . . ?
C24 C19 C18 121.5(2) . . ?
C21 C20 C19 121.7(2) . . ?
C20 C21 C22 119.5(2) . . ?
O2 C22 C21 124.9(2) . . ?
O2 C22 C23 115.4(2) . . ?
C21 C22 C23 119.7(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C19 121.4(2) . . ?
C28 C27 C32 121.3(2) . . ?
C27 C28 C29 119.6(2) . . ?
O3 C29 C28 125.2(2) . . ?
O3 C29 C30 115.0(2) . . ?
C28 C29 C30 119.7(2) . . ?
C31 C30 C29 120.3(2) . . ?
C30 C31 C32 121.0(2) . . ?
C27 C32 C31 118.1(2) . . ?
C27 C32 C33 121.3(2) . . ?
C31 C32 C33 120.6(2) . . ?
N3 C33 C32 117.2(2) . . ?
N3 C33 C34 121.0(2) . . ?
C34 C33 C32 121.8(2) . . ?
C35 C34 C33 119.8(2) . . ?
C34 C35 C36 120.1(2) . . ?
C35 C36 C37 117.0(2) . . ?
C35 C36 C38 124.3(2) . . ?
C37 C36 C38 118.8(2) . . ?
N3 C37 C36 122.5(2) . . ?
N3 C37 C41 117.5(2) . . ?
C36 C37 C41 120.0(2) . . ?
C39 C38 C36 121.0(2) . . ?
C38 C39 C40 121.3(2) . . ?
C41 C40 C39 119.4(2) . . ?
C42 C40 C39 123.8(2) . . ?
C42 C40 C41 116.8(2) . . ?
N4 C41 C37 117.8(2) . . ?
N4 C41 C40 123.0(2) . . ?
C40 C41 C37 119.2(2) . . ?
C43 C42 C40 120.2(2) . . ?
C42 C43 C44 120.4(2) . . ?
N4 C44 C43 120.6(2) . . ?
N4 C44 C45 118.5(2) . . ?
C43 C44 C45 120.9(2) . . ?
C46 C45 C44 121.5(2) . . ?
C50 C45 C44 121.1(2) . . ?
C50 C45 C46 117.4(2) . . ?
C47 C46 C45 121.2(2) . . ?
C46 C47 C48 120.4(2) . . ?
O4 C48 C47 115.4(2) . . ?
O4 C48 C49 125.0(2) . . ?
C49 C48 C47 119.6(2) . . ?
C50 C49 C48 119.4(2) . . ?
C49 C50 C45 122.0(2) . . ?
F2 P1 F1 179.15(13) . . ?
F2 P1 F3 90.92(15) . . ?
F2 P1 F4 91.46(13) . . ?
F2 P1 F5 90.36(14) . . ?
F2 P1 F6 90.55(13) . . ?
F3 P1 F1 88.83(13) . . ?
F3 P1 F4 90.01(14) . . ?
F3 P1 F5 178.05(16) . . ?
F3 P1 F6 91.00(16) . . ?
F4 P1 F1 89.36(12) . . ?
F5 P1 F1 89.91(12) . . ?
F5 P1 F4 88.49(11) . . ?
F6 P1 F1 88.65(11) . . ?
F6 P1 F4 177.75(14) . . ?
F6 P1 F5 90.46(14) . . ?
F1A P1 F6A 105.4(13) . . ?
F1A P1 F3A 86.4(14) . . ?
F1A P1 F2A 163.8(11) . . ?
F1A P1 F4A 92.5(12) . . ?
F1A P1 F5A 98.7(19) . . ?
F6A P1 F3A 84.8(14) . . ?
F6A P1 F2A 79.4(11) . . ?
F6A P1 F4A 162.1(12) . . ?
F3A P1 F2A 78.6(13) . . ?
F4A P1 F3A 97.3(13) . . ?
F4A P1 F2A 83.6(10) . . ?
F5A P1 F6A 97.3(19) . . ?
F5A P1 F3A 173.7(19) . . ?
F5A P1 F2A 95.9(18) . . ?
F5A P1 F4A 78.8(18) . . ?

_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_15tn012_0m
_database_code_depnum_ccdc_archive 'CCDC 1872366'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Nicholls'
;University of Tasmania
Australia
;
_audit_update_record             
;
2018-10-19 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_REFNR01_15tn012_0m          
;
PROBLEM: Ratio of reflections to parameters is < 6="" for="" a="" centrosymmetric="" structure="" sine(theta)/lambda="" 0.4861="" proportion="" of="" unique="" data="" used="" 1.0000="" ratio="" reflections="" to="" parameters="" 5.8895="">
RESPONSE: Increased number of parameters due to disorder in CF3 group. No disord
;
_vrf_THETM01_15tn012_0m          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: No high angle data was collected as the crystal did not diffract strong
;
_vrf_PLAT088_15tn012_0m          
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.97 Note
RESPONSE: Increased number of parameters due to disorder in CF3 group. No disord
;
# Added during the CSD deposition process: Friday 19 October 2018 04:53 AM
# end Validation Reply Form

_audit_creation_date             2018-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 Cu F12 N4, F6 P, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C54 H31 Cu F18 N5 P'
_chemical_formula_weight         1186.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3534(7)
_cell_length_b                   25.1829(12)
_cell_length_c                   13.9516(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.8790(10)
_cell_angle_gamma                90
_cell_volume                     4811.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.23
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    2.000
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0605 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8977. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11427
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        48.545
_diffrn_reflns_theta_max         48.545
_diffrn_reflns_theta_min         3.510
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker AXS PHOTON-100'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2018
_reflns_number_total             2291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.101
_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)+(0.0272P)²+16.9821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: H28A(0.5) H28C(0.5) H28B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28C,H28B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.53357(3) 0.250000 0.0157(3) Uani 1 2 d S T P . .
F1 F 0.88555(17) 0.36689(12) 0.2170(2) 0.0708(9) Uani 1 1 d . . . . .
F2 F 0.90589(16) 0.38025(10) 0.3765(2) 0.0513(7) Uani 1 1 d . . . . .
F3 F 0.91664(16) 0.44500(10) 0.28414(19) 0.0485(7) Uani 1 1 d . . . . .
N1 N 0.4223(2) 0.48127(11) 0.1279(2) 0.0140(7) Uani 1 1 d . . . . .
N2 N 0.3672(2) 0.56740(11) 0.2032(2) 0.0144(7) Uani 1 1 d . . . . .
C1 C 0.4512(3) 0.43567(14) 0.1019(3) 0.0158(9) Uani 1 1 d . . . . .
C2 C 0.3835(3) 0.39786(14) 0.0353(3) 0.0213(10) Uani 1 1 d . . . . .
H2 H 0.405716 0.365043 0.020815 0.026 Uiso 1 1 calc R . . . .
C3 C 0.2856(3) 0.40837(15) -0.0086(3) 0.0249(10) Uani 1 1 d . . . . .
H3 H 0.239895 0.383476 -0.055875 0.030 Uiso 1 1 calc R . . . .
C4 C 0.2529(3) 0.45596(15) 0.0164(3) 0.0198(10) Uani 1 1 d . . . . .
C5 C 0.1523(3) 0.47007(16) -0.0259(3) 0.0250(10) Uani 1 1 d . . . . .
H5 H 0.103951 0.447608 -0.077095 0.030 Uiso 1 1 calc R . . . .
C6 C 0.1251(3) 0.51477(16) 0.0060(3) 0.0279(10) Uani 1 1 d . . . . .
H6 H 0.057862 0.523823 -0.024703 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1953(3) 0.54910(14) 0.0853(3) 0.0207(10) Uani 1 1 d . . . . .
C8 C 0.1703(3) 0.59361(15) 0.1275(3) 0.0273(10) Uani 1 1 d . . . . .
H8 H 0.103630 0.602416 0.104107 0.033 Uiso 1 1 calc R . . . .
C9 C 0.2418(3) 0.62429(15) 0.2021(3) 0.0250(10) Uani 1 1 d . . . . .
H9 H 0.224599 0.654656 0.230278 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3409(3) 0.61148(14) 0.2380(3) 0.0183(9) Uani 1 1 d . . . . .
C11 C 0.2953(3) 0.53726(14) 0.1267(3) 0.0155(9) Uani 1 1 d . . . . .
C12 C 0.3247(3) 0.49071(13) 0.0890(3) 0.0157(9) Uani 1 1 d . . . . .
C13 C 0.5581(3) 0.42694(14) 0.1475(3) 0.0156(9) Uani 1 1 d . . . . .
C14 C 0.6002(3) 0.38013(14) 0.2021(3) 0.0205(10) Uani 1 1 d . . . . .
H14 H 0.559829 0.353286 0.208863 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7002(3) 0.37227(14) 0.2468(3) 0.0219(10) Uani 1 1 d . . . . .
H15 H 0.728390 0.340667 0.285621 0.026 Uiso 1 1 calc R . . . .
C16 C 0.7588(3) 0.41068(15) 0.2345(3) 0.0199(9) Uani 1 1 d . . . . .
C17 C 0.7179(3) 0.45718(14) 0.1787(3) 0.0188(9) Uani 1 1 d . . . . .
H17 H 0.758112 0.483199 0.169206 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6187(3) 0.46547(14) 0.1373(3) 0.0186(9) Uani 1 1 d . . . . .
H18 H 0.591216 0.497832 0.101291 0.022 Uiso 1 1 calc R . . . .
C19 C 0.4177(3) 0.64726(14) 0.3123(3) 0.0181(9) Uani 1 1 d . . . . .
C20 C 0.5060(3) 0.62848(14) 0.3926(3) 0.0189(9) Uani 1 1 d . . . . .
H20 H 0.518195 0.591351 0.400091 0.023 Uiso 1 1 calc R . . . .
C21 C 0.5760(3) 0.66320(15) 0.4615(3) 0.0221(10) Uani 1 1 d . . . . .
H21 H 0.636405 0.650034 0.515176 0.027 Uiso 1 1 calc R . . . .
C22 C 0.5577(3) 0.71729(16) 0.4520(3) 0.0286(10) Uani 1 1 d . . . . .
C23 C 0.4708(3) 0.73661(16) 0.3722(4) 0.0366(11) Uani 1 1 d . . . . .
H23 H 0.458672 0.773751 0.365005 0.044 Uiso 1 1 calc R . . . .
C24 C 0.4021(3) 0.70186(15) 0.3034(3) 0.0302(11) Uani 1 1 d . . . . .
H24 H 0.342739 0.715371 0.248491 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8657(3) 0.40096(17) 0.2773(3) 0.0329(11) Uani 1 1 d . . . . .
C26 C 0.6286(4) 0.7550(2) 0.5300(5) 0.0468(13) Uani 1 1 d . . . . .
F4 F 0.700(3) 0.7351(9) 0.606(2) 0.072(8) Uani 0.54(5) 1 d . . . A 1
F5 F 0.6655(18) 0.7902(10) 0.4845(17) 0.057(5) Uani 0.54(5) 1 d . . . A 1
F6 F 0.5791(15) 0.7892(12) 0.567(3) 0.088(9) Uani 0.54(5) 1 d . . . A 1
F7 F 0.725(2) 0.7330(12) 0.585(2) 0.057(5) Uani 0.46(5) 1 d . . . A 2
F8 F 0.635(2) 0.7991(9) 0.487(2) 0.055(5) Uani 0.46(5) 1 d . . . A 2
F9 F 0.6130(19) 0.7630(13) 0.6170(15) 0.068(6) Uani 0.46(5) 1 d . . . A 2
P1 P 0.250000 0.250000 0.000000 0.0449(5) Uani 1 2 d S T P . .
F10 F 0.33949(19) 0.28501(9) 0.0831(2) 0.0573(8) Uani 1 1 d . . . . .
F11 F 0.2457(2) 0.28538(9) -0.0976(2) 0.0574(8) Uani 1 1 d . . . . .
F12 F 0.1757(2) 0.28992(9) 0.0134(2) 0.0593(8) Uani 1 1 d . . . . .
N3 N 0.500000 0.8931(3) 0.750000 0.071(2) Uani 1 2 d S T P . .
C27 C 0.500000 0.8485(3) 0.750000 0.0447(18) Uani 1 2 d S T P . .
C28 C 0.500000 0.7921(3) 0.750000 0.078(2) Uani 1 2 d S T P . .
H28A H 0.562912 0.779149 0.805225 0.117 Uiso 0.5 1 calc GR . . B -1
H28C H 0.489652 0.779149 0.679410 0.117 Uiso 0.5 1 calc GR . . B -1
H28B H 0.447436 0.779149 0.765365 0.117 Uiso 0.5 1 calc GR . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.055(3) . ?
Cu1 N1 2.055(3) 2_655 ?
Cu1 N2 2.026(3) 2_655 ?
Cu1 N2 2.026(3) . ?
F1 C25 1.329(4) . ?
F2 C25 1.340(5) . ?
F3 C25 1.335(4) . ?
N1 C1 1.339(4) . ?
N1 C12 1.364(4) . ?
N2 C10 1.344(4) . ?
N2 C11 1.367(4) . ?
C1 C2 1.406(5) . ?
C1 C13 1.484(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(5) . ?
C4 C5 1.427(5) . ?
C4 C12 1.414(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.344(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.433(5) . ?
C7 C8 1.398(5) . ?
C7 C11 1.407(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.408(5) . ?
C10 C19 1.473(5) . ?
C11 C12 1.438(5) . ?
C13 C14 1.394(5) . ?
C13 C18 1.395(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 C17 1.389(5) . ?
C16 C25 1.491(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(5) . ?
C19 C24 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(5) . ?
C22 C23 1.384(5) . ?
C22 C26 1.483(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(5) . ?
C24 H24 0.9500 . ?
C26 F4 1.23(3) . ?
C26 F5 1.35(2) . ?
C26 F6 1.392(13) . ?
C26 F7 1.43(4) . ?
C26 F8 1.29(3) . ?
C26 F9 1.354(12) . ?
P1 F10 1.603(2) 7 ?
P1 F10 1.603(2) . ?
P1 F11 1.603(2) . ?
P1 F11 1.603(2) 7 ?
P1 F12 1.594(2) 7 ?
P1 F12 1.594(2) . ?
N3 C27 1.124(8) . ?
C27 C28 1.419(10) . ?
C28 H28A 0.9800 . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?

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 N1 100.26(15) . 2_655 ?
N2 Cu1 N1 131.22(11) . 2_655 ?
N2 Cu1 N1 131.22(11) 2_655 . ?
N2 Cu1 N1 83.11(11) 2_655 2_655 ?
N2 Cu1 N1 83.11(11) . . ?
N2 Cu1 N2 130.27(16) 2_655 . ?
C1 N1 Cu1 129.4(2) . . ?
C1 N1 C12 118.8(3) . . ?
C12 N1 Cu1 109.8(2) . . ?
C10 N2 Cu1 130.8(2) . . ?
C10 N2 C11 118.2(3) . . ?
C11 N2 Cu1 110.9(2) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C13 116.7(3) . . ?
C2 C1 C13 121.8(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 123.6(4) . . ?
C3 C4 C12 117.1(3) . . ?
C12 C4 C5 119.3(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 123.7(4) . . ?
C8 C7 C11 117.0(3) . . ?
C11 C7 C6 119.3(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 120.9(3) . . ?
N2 C10 C19 118.9(3) . . ?
C9 C10 C19 120.1(3) . . ?
N2 C11 C7 123.3(3) . . ?
N2 C11 C12 117.5(3) . . ?
C7 C11 C12 119.1(3) . . ?
N1 C12 C4 122.5(3) . . ?
N1 C12 C11 117.8(3) . . ?
C4 C12 C11 119.7(3) . . ?
C14 C13 C1 120.6(3) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 C1 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 C25 119.7(3) . . ?
C17 C16 C25 120.0(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C10 122.4(3) . . ?
C24 C19 C10 119.4(3) . . ?
C24 C19 C20 118.2(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C26 120.6(5) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 C26 119.1(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
F1 C25 F2 105.8(3) . . ?
F1 C25 F3 106.7(3) . . ?
F1 C25 C16 112.2(3) . . ?
F2 C25 C16 112.8(3) . . ?
F3 C25 F2 105.6(3) . . ?
F3 C25 C16 113.3(3) . . ?
F4 C26 C22 116.1(11) . . ?
F4 C26 F5 105.8(13) . . ?
F4 C26 F6 110.9(12) . . ?
F5 C26 C22 113.5(10) . . ?
F5 C26 F6 100.5(10) . . ?
F6 C26 C22 109.0(7) . . ?
F7 C26 C22 112.4(13) . . ?
F8 C26 C22 113.2(12) . . ?
F8 C26 F7 107.8(15) . . ?
F8 C26 F9 112.0(13) . . ?
F9 C26 C22 112.6(6) . . ?
F9 C26 F7 97.8(14) . . ?
F10 P1 F10 180.0 . 7 ?
F10 P1 F11 89.93(13) . 7 ?
F10 P1 F11 90.07(13) . . ?
F10 P1 F11 90.07(13) 7 7 ?
F10 P1 F11 89.93(13) 7 . ?
F11 P1 F11 180.0 7 . ?
F12 P1 F10 89.63(13) 7 7 ?
F12 P1 F10 90.37(13) 7 . ?
F12 P1 F10 89.63(13) . . ?
F12 P1 F10 90.37(13) . 7 ?
F12 P1 F11 89.54(13) 7 7 ?
F12 P1 F11 89.54(13) . . ?
F12 P1 F11 90.45(13) 7 . ?
F12 P1 F11 90.46(13) . 7 ?
F12 P1 F12 180.00(14) 7 . ?
N3 C27 C28 180.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?

_olex2_submission_original_sample_id 15TN012
_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_15tn011_b
_database_code_depnum_ccdc_archive 'CCDC 1872368'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Nicholls'
;University of Tasmania
Australia
;
_audit_update_record             
;
2018-10-10 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H64 Cu N4, C2 H3 N, 0.5(F12 P2)'
_chemical_formula_sum            'C86 H67 Cu F6 N5 P'
_chemical_formula_weight         1378.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.792(3)
_cell_length_b                   18.900(2)
_cell_length_c                   15.4325(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.117(8)
_cell_angle_gamma                90
_cell_volume                     6872.6(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.80
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0772 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.9065. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21703
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.526
_diffrn_reflns_theta_max         66.526
_diffrn_reflns_theta_min         2.997
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'Bruker AXS PHOTON-100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  
'Bruker multilayer X-ray optics (Goebel mirror)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4932
_reflns_number_total             6032
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 v2016.1-0  (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+14.9498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C43 \\sim C44: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C43 \\sim C43 \\sim C44 \\sim C44: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C44) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C44) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: N3(0.5) C43(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) P1(0.5)
 F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38)
4.b Idealised Me refined with riding coordinates:
 C44(H44A,H44B,H44C)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.69656(3) 0.750000 0.02270(16) Uani 1 2 d S T P . .
N1 N 0.57849(9) 0.73381(11) 0.80784(14) 0.0221(4) Uani 1 1 d . . . . .
N2 N 0.54320(9) 0.61857(12) 0.69914(14) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.59565(10) 0.79392(14) 0.85414(17) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.65416(11) 0.80989(15) 0.89323(19) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.665533 0.853216 0.924849 0.035 Uiso 1 1 calc R . . . .
C3 C 0.69408(11) 0.76263(16) 0.8852(2) 0.0316(6) Uani 1 1 d . . . . .
H3 H 0.733279 0.772961 0.911680 0.038 Uiso 1 1 calc R . . . .
C4 C 0.67729(11) 0.69893(15) 0.83778(19) 0.0277(6) Uani 1 1 d . . . . .
C5 C 0.71655(11) 0.64552(16) 0.8283(2) 0.0331(6) Uani 1 1 d . . . . .
H5 H 0.756147 0.654049 0.852960 0.040 Uiso 1 1 calc R . . . .
C6 C 0.69860(12) 0.58388(15) 0.7853(2) 0.0320(6) Uani 1 1 d . . . . .
H6 H 0.725489 0.548646 0.783197 0.038 Uiso 1 1 calc R . . . .
C7 C 0.63915(11) 0.57092(15) 0.74266(18) 0.0284(6) Uani 1 1 d . . . . .
C8 C 0.61750(12) 0.50817(15) 0.69634(19) 0.0308(6) Uani 1 1 d . . . . .
H8 H 0.642533 0.470415 0.695031 0.037 Uiso 1 1 calc R . . . .
C9 C 0.56065(12) 0.50098(15) 0.65310(19) 0.0300(6) Uani 1 1 d . . . . .
H9 H 0.545919 0.457869 0.623484 0.036 Uiso 1 1 calc R . . . .
C9AA C 0.46727(10) 0.87157(14) 0.90173(17) 0.0229(5) Uani 1 1 d . . . . .
C10 C 0.52361(12) 0.55874(14) 0.65279(17) 0.0267(6) Uani 1 1 d . . . . .
C11 C 0.59952(11) 0.62432(14) 0.74521(17) 0.0245(5) Uani 1 1 d . . . . .
C12 C 0.61869(11) 0.68735(14) 0.79811(17) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.55263(10) 0.84491(14) 0.86510(17) 0.0234(5) Uani 1 1 d . . . . .
C14 C 0.56035(10) 0.91729(14) 0.85384(17) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.592829 0.932766 0.838909 0.028 Uiso 1 1 calc R . . . .
C15 C 0.52140(10) 0.96705(14) 0.86406(17) 0.0227(5) Uani 1 1 d . . . . .
H15 H 0.526600 1.015974 0.854946 0.027 Uiso 1 1 calc R . . . .
C16 C 0.47467(10) 0.94372(13) 0.88791(16) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.50541(11) 0.82182(13) 0.88941(17) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.499675 0.772849 0.897300 0.028 Uiso 1 1 calc R . . . .
C19 C 0.42758(10) 0.98324(14) 0.90397(17) 0.0234(5) Uani 1 1 d . . . . .
C20 C 0.39230(10) 0.93460(14) 0.92954(17) 0.0240(5) Uani 1 1 d . . . . .
C21 C 0.34453(11) 0.95838(16) 0.94980(19) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.320583 0.925840 0.967238 0.036 Uiso 1 1 calc R . . . .
C22 C 0.33220(11) 1.03032(16) 0.94425(19) 0.0318(6) Uani 1 1 d . . . . .
H22 H 0.299692 1.046865 0.958261 0.038 Uiso 1 1 calc R . . . .
C23 C 0.36695(11) 1.07849(16) 0.91840(19) 0.0309(6) Uani 1 1 d . . . . .
H23 H 0.357832 1.127441 0.914764 0.037 Uiso 1 1 calc R . . . .
C24 C 0.41497(11) 1.05541(14) 0.89783(18) 0.0268(6) Uani 1 1 d . . . . .
H24 H 0.438626 1.088123 0.879992 0.032 Uiso 1 1 calc R . . . .
C25 C 0.41457(10) 0.85944(14) 0.93152(18) 0.0243(5) Uani 1 1 d . . . . .
C26 C 0.43078(12) 0.82826(15) 1.02803(19) 0.0311(6) Uani 1 1 d . . . . .
H26A H 0.396709 0.823840 1.047035 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.458098 0.859565 1.070368 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.447872 0.781474 1.028332 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.37117(11) 0.81096(15) 0.8647(2) 0.0299(6) Uani 1 1 d . . . . .
H27A H 0.336429 0.808647 0.882114 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.387199 0.763374 0.866609 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.362258 0.830019 0.802752 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.46287(12) 0.55423(15) 0.59972(18) 0.0280(6) Uani 1 1 d . . . . .
C29 C 0.43546(13) 0.61215(15) 0.54761(19) 0.0318(6) Uani 1 1 d . . . . .
H29 H 0.455524 0.655315 0.550129 0.038 Uiso 1 1 calc R . . . .
C30 C 0.37930(13) 0.60730(16) 0.49226(19) 0.0340(6) Uani 1 1 d . . . . .
H30 H 0.361042 0.646913 0.457476 0.041 Uiso 1 1 calc R . . . .
C31 C 0.35033(12) 0.54420(16) 0.48838(19) 0.0314(6) Uani 1 1 d . . . . .
C32 C 0.37680(12) 0.48590(16) 0.54110(18) 0.0309(6) Uani 1 1 d . . . . .
C33 C 0.43279(12) 0.49049(15) 0.59626(18) 0.0307(6) Uani 1 1 d . . . . .
H33 H 0.450746 0.450914 0.631478 0.037 Uiso 1 1 calc R . . . .
C34 C 0.29378(12) 0.52182(17) 0.43009(19) 0.0350(7) Uani 1 1 d . . . . .
C35 C 0.25243(13) 0.55782(19) 0.3621(2) 0.0409(8) Uani 1 1 d . . . . .
H35 H 0.257379 0.606080 0.349096 0.049 Uiso 1 1 calc R . . . .
C36 C 0.20373(13) 0.5210(2) 0.3138(2) 0.0469(9) Uani 1 1 d . . . . .
H36 H 0.175412 0.544722 0.266816 0.056 Uiso 1 1 calc R . . . .
C37 C 0.19539(13) 0.4510(2) 0.3323(2) 0.0454(8) Uani 1 1 d . . . . .
H37 H 0.161256 0.427627 0.299251 0.054 Uiso 1 1 calc R . . . .
C38 C 0.23703(13) 0.4146(2) 0.3994(2) 0.0424(8) Uani 1 1 d . . . . .
H38 H 0.231911 0.366182 0.411555 0.051 Uiso 1 1 calc R . . . .
C39 C 0.28609(12) 0.45017(17) 0.44823(19) 0.0345(7) Uani 1 1 d . . . . .
C40 C 0.33721(13) 0.42145(16) 0.5229(2) 0.0349(7) Uani 1 1 d . . . . .
C41 C 0.32004(15) 0.40092(19) 0.6075(2) 0.0442(8) Uani 1 1 d . . . . .
H41A H 0.301610 0.441327 0.626437 0.066 Uiso 1 1 calc GR . . . .
H41B H 0.353964 0.387525 0.657311 0.066 Uiso 1 1 calc GR . . . .
H41C H 0.293639 0.360884 0.592456 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.36400(13) 0.35756(17) 0.4906(2) 0.0382(7) Uani 1 1 d . . . . .
H42A H 0.336876 0.318260 0.476323 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.398349 0.343133 0.538907 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.373903 0.370471 0.435924 0.057 Uiso 1 1 calc GR . . . .
N3 N 0.3252(5) 0.7333(4) 0.3195(7) 0.092(3) Uani 0.5 1 d . . . A 1
C43 C 0.3646(6) 0.7425(5) 0.2952(7) 0.087(3) Uani 0.5 1 d . U . A 1
C44 C 0.4106(9) 0.7527(14) 0.232(2) 0.250(17) Uani 0.5 1 d . U . A 1
H44A H 0.438952 0.714782 0.247022 0.375 Uiso 0.5 1 calc R . . A 1
H44B H 0.429681 0.798622 0.245651 0.375 Uiso 0.5 1 calc R . . A 1
H44C H 0.389206 0.750429 0.166686 0.375 Uiso 0.5 1 calc R . . A 1
P1 P 0.43840(11) 0.72868(13) 0.29061(15) 0.0650(6) Uani 0.5 1 d . . . B 2
F1 F 0.3815(4) 0.7695(4) 0.2280(6) 0.109(3) Uani 0.5 1 d . . . B 2
F2 F 0.4771(3) 0.7942(3) 0.2793(4) 0.0952(18) Uani 0.5 1 d . . . B 2
F3 F 0.4941(3) 0.6901(3) 0.3552(5) 0.101(2) Uani 0.5 1 d . . . B 2
F4 F 0.4003(2) 0.6631(2) 0.3025(3) 0.0666(12) Uani 0.5 1 d . . . B 2
F5 F 0.4484(4) 0.6944(4) 0.2030(4) 0.116(2) Uani 0.5 1 d . U . B 2
F6 F 0.4297(3) 0.7650(3) 0.3753(4) 0.0932(18) Uani 0.5 1 d . . . B 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 2.000(2) . ?
Cu1 N1 2.000(2) 2_656 ?
Cu1 N2 2.112(2) . ?
Cu1 N2 2.112(2) 2_656 ?
N1 C1 1.339(3) . ?
N1 C12 1.371(3) . ?
N2 C10 1.345(4) . ?
N2 C11 1.360(3) . ?
C1 C2 1.420(4) . ?
C1 C13 1.486(4) . ?
C2 C3 1.367(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.441(4) . ?
C4 C12 1.407(4) . ?
C5 C6 1.346(4) . ?
C6 C7 1.436(4) . ?
C7 C8 1.403(4) . ?
C7 C11 1.418(4) . ?
C8 C9 1.366(4) . ?
C9 C10 1.425(4) . ?
C9AA C16 1.401(4) . ?
C9AA C18 1.388(4) . ?
C9AA C25 1.531(3) . ?
C10 C28 1.476(4) . ?
C11 C12 1.439(4) . ?
C13 C14 1.400(4) . ?
C13 C18 1.405(3) . ?
C14 C15 1.392(4) . ?
C15 C16 1.392(3) . ?
C16 C19 1.470(3) . ?
C19 C20 1.407(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.390(4) . ?
C20 C25 1.521(4) . ?
C21 C22 1.390(4) . ?
C22 C23 1.394(4) . ?
C23 C24 1.394(4) . ?
C25 C26 1.534(4) . ?
C25 C27 1.540(4) . ?
C28 C29 1.402(4) . ?
C28 C33 1.409(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.405(4) . ?
C31 C34 1.473(4) . ?
C32 C33 1.387(4) . ?
C32 C40 1.534(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.408(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.384(5) . ?
C37 C38 1.396(5) . ?
C38 C39 1.389(4) . ?
C39 C40 1.523(4) . ?
C40 C41 1.543(4) . ?
C40 C42 1.534(4) . ?
N3 C43 1.163(14) . ?
C43 C44 1.73(3) . ?
P1 F1 1.635(8) . ?
P1 F2 1.608(6) . ?
P1 F3 1.605(6) . ?
P1 F4 1.603(5) . ?
P1 F5 1.588(7) . ?
P1 F6 1.550(6) . ?
F2 F2 1.660(14) 2_655 ?

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 N1 138.78(12) . 2_656 ?
N1 Cu1 N2 82.88(8) 2_656 2_656 ?
N1 Cu1 N2 127.98(8) . 2_656 ?
N1 Cu1 N2 82.88(8) . . ?
N1 Cu1 N2 127.99(8) 2_656 . ?
N2 Cu1 N2 91.45(12) . 2_656 ?
C1 N1 Cu1 129.83(17) . . ?
C1 N1 C12 118.7(2) . . ?
C12 N1 Cu1 111.42(17) . . ?
C10 N2 Cu1 130.05(17) . . ?
C10 N2 C11 119.2(2) . . ?
C11 N2 Cu1 107.87(16) . . ?
N1 C1 C2 121.4(2) . . ?
N1 C1 C13 119.4(2) . . ?
C2 C1 C13 119.3(2) . . ?
C3 C2 C1 119.7(3) . . ?
C2 C3 C4 120.1(2) . . ?
C3 C4 C5 123.6(2) . . ?
C3 C4 C12 117.3(2) . . ?
C12 C4 C5 119.0(3) . . ?
C6 C5 C4 121.8(3) . . ?
C5 C6 C7 120.6(2) . . ?
C8 C7 C6 123.6(2) . . ?
C8 C7 C11 117.2(3) . . ?
C11 C7 C6 119.2(3) . . ?
C9 C8 C7 120.4(2) . . ?
C8 C9 C10 119.4(3) . . ?
C16 C9AA C25 110.8(2) . . ?
C18 C9AA C16 120.8(2) . . ?
C18 C9AA C25 128.4(2) . . ?
N2 C10 C9 121.1(3) . . ?
N2 C10 C28 118.7(2) . . ?
C9 C10 C28 120.2(2) . . ?
N2 C11 C7 122.4(2) . . ?
N2 C11 C12 117.8(2) . . ?
C7 C11 C12 119.7(2) . . ?
N1 C12 C4 122.7(2) . . ?
N1 C12 C11 118.0(2) . . ?
C4 C12 C11 119.3(2) . . ?
C14 C13 C1 119.3(2) . . ?
C14 C13 C18 119.6(2) . . ?
C18 C13 C1 121.1(2) . . ?
C15 C14 C13 121.3(2) . . ?
C14 C15 C16 118.7(2) . . ?
C9AA C16 C19 108.7(2) . . ?
C15 C16 C9AA 120.5(2) . . ?
C15 C16 C19 130.8(2) . . ?
C9AA C18 C13 119.1(2) . . ?
C20 C19 C16 108.1(2) . . ?
C24 C19 C16 131.1(2) . . ?
C24 C19 C20 120.8(2) . . ?
C19 C20 C25 111.2(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 C25 128.8(2) . . ?
C20 C21 C22 119.3(3) . . ?
C21 C22 C23 120.8(2) . . ?
C24 C23 C22 120.6(3) . . ?
C23 C24 C19 118.6(3) . . ?
C9AA C25 C26 111.0(2) . . ?
C9AA C25 C27 111.8(2) . . ?
C20 C25 C9AA 101.1(2) . . ?
C20 C25 C26 111.2(2) . . ?
C20 C25 C27 111.6(2) . . ?
C26 C25 C27 109.8(2) . . ?
C29 C28 C10 120.1(3) . . ?
C29 C28 C33 119.3(3) . . ?
C33 C28 C10 120.5(2) . . ?
C30 C29 C28 121.0(3) . . ?
C31 C30 C29 119.3(3) . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 C34 131.0(3) . . ?
C32 C31 C34 108.2(3) . . ?
C31 C32 C40 111.1(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C40 128.5(3) . . ?
C32 C33 C28 119.6(3) . . ?
C35 C34 C31 131.0(3) . . ?
C35 C34 C39 120.4(3) . . ?
C39 C34 C31 108.5(3) . . ?
C36 C35 C34 118.1(3) . . ?
C37 C36 C35 121.9(3) . . ?
C36 C37 C38 120.1(3) . . ?
C39 C38 C37 119.0(3) . . ?
C34 C39 C40 111.2(3) . . ?
C38 C39 C34 120.5(3) . . ?
C38 C39 C40 128.3(3) . . ?
C32 C40 C41 111.9(2) . . ?
C39 C40 C32 101.0(2) . . ?
C39 C40 C41 110.2(2) . . ?
C39 C40 C42 112.2(2) . . ?
C42 C40 C32 111.6(2) . . ?
C42 C40 C41 109.8(3) . . ?
N3 C43 C44 165.2(16) . . ?
F2 P1 F1 90.4(4) . . ?
F3 P1 F1 177.9(5) . . ?
F3 P1 F2 89.5(4) . . ?
F4 P1 F1 90.1(4) . . ?
F4 P1 F2 179.6(4) . . ?
F4 P1 F3 90.1(3) . . ?
F5 P1 F1 91.4(5) . . ?
F5 P1 F2 88.0(4) . . ?
F5 P1 F3 90.7(4) . . ?
F5 P1 F4 92.1(3) . . ?
F6 P1 F1 88.1(5) . . ?
F6 P1 F2 89.7(3) . . ?
F6 P1 F3 89.8(4) . . ?
F6 P1 F4 90.3(3) . . ?
F6 P1 F5 177.6(4) . . ?
P1 F2 F2 126.3(3) . 2_655 ?

_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_as92tn06
_database_code_depnum_ccdc_archive 'CCDC 1872367'
loop_
_audit_author_name
_audit_author_address
'Thomas P. Nicholls'
;The University of Tasmania
Australia
;
_audit_update_record             
;
2018-11-25 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C184 H244 Cu2 F12 N10 O11 P2'
_chemical_formula_weight         3188.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

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

_cell_length_a                   43.219(9)
_cell_length_b                   15.561(3)
_cell_length_c                   26.670(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.72(3)
_cell_angle_gamma                90
_cell_volume                     17496(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46557
_cell_measurement_theta_min      0.966
_cell_measurement_theta_max      32.246

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             6808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.334
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  '3-ID1 Australian Synchrotron'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156936
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.966
_diffrn_reflns_theta_max         32.246
_diffrn_reflns_theta_full        32.246
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measured_fraction_theta_full 0.751
_diffrn_reflns_Laue_measured_fraction_max 0.751
_diffrn_reflns_Laue_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.751
_diffrn_reflns_point_group_measured_fraction_full 0.751
_reflns_number_total             46557
_reflns_number_gt                27444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+4.8397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         46557
_refine_ls_number_parameters     2150
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.2010
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 1.03511(3) 0.250000 0.05976(16) Uani 1 2 d S T P . .
O1 O 0.37618(5) 0.80957(14) 0.24584(9) 0.0573(5) Uani 1 1 d . . . . .
O2 O 0.48772(8) 1.25843(17) 0.44847(13) 0.0924(10) Uani 1 1 d . . . . .
N1 N 0.46884(6) 1.13162(16) 0.25255(13) 0.0630(7) Uani 1 1 d . . . . .
N2 N 0.49507(6) 0.93892(16) 0.29878(13) 0.0621(7) Uani 1 1 d . . . . .
C1 C 0.48397(8) 1.2096(2) 0.2535(2) 0.0791(12) Uani 1 1 d . . . . .
C2 C 0.46920(9) 1.2885(2) 0.2600(2) 0.0995(17) Uani 1 1 d . . . . .
C3 C 0.43850(9) 1.2851(2) 0.2706(2) 0.1036(18) Uani 1 1 d . . . . .
H3 H 0.428270 1.336358 0.277531 0.124 Uiso 1 1 calc R U . . .
C4 C 0.42364(8) 1.2071(2) 0.2706(2) 0.0864(14) Uani 1 1 d . . . . .
H4 H 0.403013 1.204400 0.277468 0.104 Uiso 1 1 calc R U . . .
C5 C 0.43904(7) 1.1299(2) 0.26034(16) 0.0642(9) Uani 1 1 d . . . . .
C6 C 0.48552(10) 1.3680(2) 0.2556(3) 0.128(3) Uani 1 1 d . . . . .
H6 H 0.475767 1.421038 0.260640 0.153 Uiso 1 1 calc R U . . .
C7 C 0.48725(7) 0.9399(2) 0.34509(17) 0.0655(9) Uani 1 1 d . . . . .
C8 C 0.48035(8) 0.8629(2) 0.36912(18) 0.0745(11) Uani 1 1 d . . . . .
H8 H 0.474056 0.865511 0.401040 0.089 Uiso 1 1 calc R U . . .
C9 C 0.48274(8) 0.7855(2) 0.3465(2) 0.0832(13) Uani 1 1 d . . . . .
H9 H 0.478718 0.734002 0.363106 0.100 Uiso 1 1 calc R U . . .
C10 C 0.49127(8) 0.7821(2) 0.2981(2) 0.0789(13) Uani 1 1 d . . . . .
C11 C 0.49619(7) 0.86074(19) 0.27501(15) 0.0642(9) Uani 1 1 d . . . . .
C12 C 0.49533(9) 0.7024(2) 0.27247(18) 0.0886(16) Uani 1 1 d . . . . .
H12 H 0.491348 0.649332 0.287504 0.106 Uiso 1 1 calc R U . . .
C13 C 0.42153(7) 1.04710(19) 0.25547(13) 0.0535(7) Uani 1 1 d . . . . .
C14 C 0.40199(7) 1.0270(2) 0.28864(13) 0.0568(7) Uani 1 1 d . . . . .
H14 H 0.400097 1.067145 0.314644 0.068 Uiso 1 1 calc R U . . .
C15 C 0.38493(7) 0.9498(2) 0.28530(12) 0.0527(7) Uani 1 1 d . . . . .
C16 C 0.38906(6) 0.89159(19) 0.24700(11) 0.0459(6) Uani 1 1 d . . . . .
C17 C 0.40475(6) 0.91466(18) 0.20766(11) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.42202(6) 0.99143(18) 0.21473(11) 0.0473(6) Uani 1 1 d . . . . .
H18 H 0.434538 1.006157 0.190855 0.057 Uiso 1 1 calc R U . . .
C19 C 0.39727(10) 0.7469(2) 0.27354(16) 0.0732(10) Uani 1 1 d . . . . .
H19A H 0.386588 0.691023 0.270983 0.110 Uiso 1 1 calc R U . . .
H19B H 0.416141 0.742688 0.258952 0.110 Uiso 1 1 calc R U . . .
H19C H 0.403592 0.763945 0.309731 0.110 Uiso 1 1 calc R U . . .
C20 C 0.36267(8) 0.9335(2) 0.32253(13) 0.0612(8) Uani 1 1 d . . . . .
C21 C 0.35094(18) 1.0185(3) 0.3391(3) 0.148(3) Uani 1 1 d . . . . .
H21A H 0.368902 1.051035 0.359110 0.222 Uiso 1 1 calc R U . . .
H21B H 0.335492 1.007748 0.360362 0.222 Uiso 1 1 calc R U . . .
H21C H 0.340846 1.051669 0.308679 0.222 Uiso 1 1 calc R U . . .
C22 C 0.38085(13) 0.8858(4) 0.3699(2) 0.1033(16) Uani 1 1 d . . . . .
H22A H 0.387210 0.829105 0.359794 0.155 Uiso 1 1 calc R U . . .
H22B H 0.367237 0.878941 0.394598 0.155 Uiso 1 1 calc R U . . .
H22C H 0.399781 0.918804 0.385883 0.155 Uiso 1 1 calc R U . . .
C23 C 0.33346(13) 0.8819(7) 0.2980(2) 0.180(4) Uani 1 1 d . . . . .
H23A H 0.321416 0.913037 0.267989 0.270 Uiso 1 1 calc R U . . .
H23B H 0.320145 0.873631 0.322924 0.270 Uiso 1 1 calc R U . . .
H23C H 0.339955 0.825868 0.287060 0.270 Uiso 1 1 calc R U . . .
C24 C 0.40089(7) 0.8636(2) 0.15711(12) 0.0518(7) Uani 1 1 d . . . . .
C28 C 0.48772(7) 1.0235(2) 0.37251(15) 0.0623(8) Uani 1 1 d . . . . .
C29 C 0.46598(7) 1.0391(2) 0.40299(14) 0.0619(8) Uani 1 1 d . . . . .
H29 H 0.450485 0.996604 0.404750 0.074 Uiso 1 1 calc R U . . .
C30 C 0.46605(7) 1.1149(3) 0.43105(14) 0.0641(9) Uani 1 1 d . . . . .
C31 C 0.48863(9) 1.1771(2) 0.42601(17) 0.0717(10) Uani 1 1 d . . . . .
C32 C 0.51360(9) 1.1601(2) 0.40107(19) 0.0784(12) Uani 1 1 d . . . . .
C33 C 0.51197(9) 1.0835(2) 0.37325(18) 0.0760(11) Uani 1 1 d . . . . .
H33 H 0.527724 1.071806 0.354332 0.091 Uiso 1 1 calc R U . . .
C34 C 0.46638(13) 1.3160(3) 0.4139(2) 0.113(2) Uani 1 1 d . . . . .
H34A H 0.466136 1.372223 0.430389 0.169 Uiso 1 1 calc R U . . .
H34B H 0.473749 1.322644 0.381930 0.169 Uiso 1 1 calc R U . . .
H34C H 0.444922 1.291787 0.406282 0.169 Uiso 1 1 calc R U . . .
C35 C 0.54376(11) 1.2173(2) 0.4104(2) 0.0869(14) Uani 1 1 d . . . . .
C36 C 0.53736(13) 1.3105(3) 0.3902(2) 0.1016(17) Uani 1 1 d . . . . .
H36A H 0.528704 1.309402 0.353050 0.152 Uiso 1 1 calc R U . . .
H36B H 0.557258 1.343106 0.397543 0.152 Uiso 1 1 calc R U . . .
H36C H 0.522086 1.338011 0.407367 0.152 Uiso 1 1 calc R U . . .
C37 C 0.55823(11) 1.2177(3) 0.4683(2) 0.1005(17) Uani 1 1 d . . . . .
H37A H 0.543881 1.247424 0.486335 0.151 Uiso 1 1 calc R U . . .
H37B H 0.578710 1.247429 0.474899 0.151 Uiso 1 1 calc R U . . .
H37C H 0.561349 1.158363 0.480824 0.151 Uiso 1 1 calc R U . . .
C38 C 0.56866(11) 1.1793(3) 0.3829(2) 0.1003(17) Uani 1 1 d . . . . .
H38A H 0.574572 1.121444 0.396089 0.150 Uiso 1 1 calc R U . . .
H38B H 0.587519 1.216098 0.389232 0.150 Uiso 1 1 calc R U . . .
H38C H 0.559646 1.176290 0.345818 0.150 Uiso 1 1 calc R U . . .
C39 C 0.44413(9) 1.1225(3) 0.46941(14) 0.0775(11) Uani 1 1 d . . . . .
C25A C 0.36611(11) 0.8517(4) 0.13415(19) 0.0593(13) Uani 0.720(7) 1 d . . P A 1
H25A H 0.356423 0.818319 0.157824 0.089 Uiso 0.720(7) 1 calc R U P A 1
H25B H 0.363450 0.821048 0.101385 0.089 Uiso 0.720(7) 1 calc R U P A 1
H25C H 0.355813 0.908044 0.128297 0.089 Uiso 0.720(7) 1 calc R U P A 1
C26A C 0.41673(14) 0.9120(4) 0.11971(19) 0.0731(17) Uani 0.720(7) 1 d . . P A 1
H26A H 0.407170 0.969129 0.113108 0.110 Uiso 0.720(7) 1 calc R U P A 1
H26B H 0.413717 0.880012 0.087341 0.110 Uiso 0.720(7) 1 calc R U P A 1
H26C H 0.439461 0.917882 0.134692 0.110 Uiso 0.720(7) 1 calc R U P A 1
C27A C 0.41733(13) 0.7734(4) 0.1652(2) 0.0726(17) Uani 0.720(7) 1 d . . P A 1
H27A H 0.439187 0.780094 0.184931 0.109 Uiso 0.720(7) 1 calc R U P A 1
H27B H 0.417476 0.747704 0.131733 0.109 Uiso 0.720(7) 1 calc R U P A 1
H27C H 0.405627 0.735991 0.184099 0.109 Uiso 0.720(7) 1 calc R U P A 1
C40A C 0.4323(2) 1.0192(7) 0.4775(4) 0.063(2) Uani 0.469(7) 1 d . . P B 1
H40A H 0.415868 1.002282 0.447591 0.095 Uiso 0.469(7) 1 calc R U P B 1
H40B H 0.423802 1.015910 0.508561 0.095 Uiso 0.469(7) 1 calc R U P B 1
H40C H 0.450532 0.980467 0.480848 0.095 Uiso 0.469(7) 1 calc R U P B 1
C41A C 0.47128(18) 1.1283(6) 0.5210(3) 0.066(2) Uani 0.469(7) 1 d . . P B 1
H41A H 0.484585 1.076750 0.524149 0.099 Uiso 0.469(7) 1 calc R U P B 1
H41B H 0.461488 1.132472 0.550699 0.099 Uiso 0.469(7) 1 calc R U P B 1
H41C H 0.484372 1.179298 0.519552 0.099 Uiso 0.469(7) 1 calc R U P B 1
C42A C 0.41984(19) 1.1748(6) 0.4618(4) 0.060(2) Uani 0.469(7) 1 d . . P B 1
H42A H 0.427411 1.234279 0.465374 0.090 Uiso 0.469(7) 1 calc R U P B 1
H42B H 0.407081 1.163186 0.487227 0.090 Uiso 0.469(7) 1 calc R U P B 1
H42C H 0.406833 1.165951 0.427156 0.090 Uiso 0.469(7) 1 calc R U P B 1
C25B C 0.3721(3) 0.7951(10) 0.1461(5) 0.062(3) Uani 0.280(7) 1 d . . P A 2
H25D H 0.378233 0.743824 0.167322 0.093 Uiso 0.280(7) 1 calc R U P A 2
H25E H 0.367372 0.778960 0.109728 0.093 Uiso 0.280(7) 1 calc R U P A 2
H25F H 0.353258 0.821011 0.154699 0.093 Uiso 0.280(7) 1 calc R U P A 2
C26B C 0.3896(3) 0.9285(8) 0.1081(5) 0.062(3) Uani 0.280(7) 1 d . . P A 2
H26D H 0.368992 0.953728 0.109291 0.093 Uiso 0.280(7) 1 calc R U P A 2
H26E H 0.387738 0.896283 0.075991 0.093 Uiso 0.280(7) 1 calc R U P A 2
H26F H 0.405311 0.974428 0.109650 0.093 Uiso 0.280(7) 1 calc R U P A 2
C27B C 0.4305(3) 0.8208(8) 0.1504(4) 0.052(3) Uani 0.280(7) 1 d . . P A 2
H27D H 0.445995 0.864458 0.146004 0.078 Uiso 0.280(7) 1 calc R U P A 2
H27E H 0.425678 0.783840 0.119866 0.078 Uiso 0.280(7) 1 calc R U P A 2
H27F H 0.439204 0.785844 0.180748 0.078 Uiso 0.280(7) 1 calc R U P A 2
C40B C 0.4404(3) 1.0495(6) 0.4990(4) 0.076(3) Uani 0.531(7) 1 d . . P B 2
H40D H 0.433618 1.000499 0.476144 0.114 Uiso 0.531(7) 1 calc R U P B 2
H40E H 0.424431 1.061312 0.519025 0.114 Uiso 0.531(7) 1 calc R U P B 2
H40F H 0.460716 1.035944 0.522396 0.114 Uiso 0.531(7) 1 calc R U P B 2
C41B C 0.44839(19) 1.2072(5) 0.5091(3) 0.074(2) Uani 0.531(7) 1 d . . P B 2
H41D H 0.470185 1.208982 0.529624 0.110 Uiso 0.531(7) 1 calc R U P B 2
H41E H 0.433594 1.202026 0.532016 0.110 Uiso 0.531(7) 1 calc R U P B 2
H41F H 0.443877 1.260140 0.488925 0.110 Uiso 0.531(7) 1 calc R U P B 2
C42B C 0.40878(17) 1.1500(5) 0.4331(3) 0.0640(19) Uani 0.531(7) 1 d . . P B 2
H42D H 0.410464 1.206053 0.417156 0.096 Uiso 0.531(7) 1 calc R U P B 2
H42E H 0.393161 1.153426 0.454680 0.096 Uiso 0.531(7) 1 calc R U P B 2
H42F H 0.402032 1.106694 0.406266 0.096 Uiso 0.531(7) 1 calc R U P B 2
Cu3 Cu 0.000000 0.19908(3) 0.250000 0.04741(12) Uani 1 2 d S T P . .
O7 O -0.00373(5) 0.41763(14) 0.03940(8) 0.0559(5) Uani 1 1 d . . . . .
O8 O 0.12003(6) -0.03276(15) 0.32309(10) 0.0667(6) Uani 1 1 d . . . . .
N7 N -0.00196(6) 0.10407(16) 0.19808(9) 0.0524(6) Uani 1 1 d . . . . .
N8 N 0.03022(5) 0.29509(15) 0.27621(9) 0.0438(5) Uani 1 1 d . . . . .
C127 C -0.00195(8) 0.0263(2) 0.22230(12) 0.0566(7) Uani 1 1 d . . . . .
C128 C -0.00461(10) -0.0528(2) 0.19593(14) 0.0705(10) Uani 1 1 d . . . . .
C129 C -0.00850(14) -0.0493(3) 0.14233(16) 0.0943(15) Uani 1 1 d . . . . .
H129 H -0.010431 -0.100941 0.122885 0.113 Uiso 1 1 calc R U . . .
C130 C -0.00953(13) 0.0281(2) 0.11813(15) 0.0881(14) Uani 1 1 d . . . . .
H130 H -0.012688 0.030250 0.081756 0.106 Uiso 1 1 calc R U . . .
C131 C -0.00590(9) 0.1055(2) 0.14690(12) 0.0600(8) Uani 1 1 d . . . . .
C132 C -0.00246(12) -0.1325(2) 0.22417(15) 0.0789(12) Uani 1 1 d . . . . .
H132 H -0.004551 -0.185529 0.206119 0.095 Uiso 1 1 calc R U . . .
C133 C 0.01581(6) 0.37343(17) 0.26600(11) 0.0435(6) Uani 1 1 d . . . . .
C134 C 0.03026(7) 0.45203(18) 0.28420(11) 0.0459(6) Uani 1 1 d . . . . .
C135 C 0.06034(7) 0.44653(19) 0.31882(12) 0.0521(7) Uani 1 1 d . . . . .
H135 H 0.070660 0.497163 0.333904 0.062 Uiso 1 1 calc R U . . .
C136 C 0.07446(7) 0.3676(2) 0.33039(12) 0.0530(7) Uani 1 1 d . . . . .
H136 H 0.094369 0.363674 0.354030 0.064 Uiso 1 1 calc R U . . .
C137 C 0.05936(7) 0.29189(19) 0.30710(11) 0.0482(6) Uani 1 1 d . . . . .
C138 C 0.01428(7) 0.53117(18) 0.26694(11) 0.0484(6) Uani 1 1 d . . . . .
H138 H 0.023804 0.584275 0.279397 0.058 Uiso 1 1 calc R U . . .
C139 C -0.00517(8) 0.1880(2) 0.11921(11) 0.0536(7) Uani 1 1 d . . . . .
C140 C 0.01721(7) 0.25182(19) 0.13762(11) 0.0510(7) Uani 1 1 d . . . . .
H140 H 0.031232 0.243940 0.170132 0.061 Uiso 1 1 calc R U . . .
C141 C 0.01970(7) 0.3262(2) 0.11019(12) 0.0521(7) Uani 1 1 d . . . . .
C142 C -0.00328(7) 0.3380(2) 0.06341(12) 0.0530(7) Uani 1 1 d . . . . .
C143 C -0.02450(8) 0.2730(2) 0.04091(12) 0.0556(7) Uani 1 1 d . . . . .
C144 C -0.02488(9) 0.1988(2) 0.07061(12) 0.0593(8) Uani 1 1 d . . . . .
H144 H -0.039199 0.153963 0.057045 0.071 Uiso 1 1 calc R U . . .
C145 C -0.02864(9) 0.4726(2) 0.04936(14) 0.0640(8) Uani 1 1 d . . . . .
H14A H -0.028089 0.527757 0.031821 0.096 Uiso 1 1 calc R U . . .
H14B H -0.049246 0.445015 0.036576 0.096 Uiso 1 1 calc R U . . .
H14C H -0.025472 0.482389 0.086446 0.096 Uiso 1 1 calc R U . . .
C146 C 0.04769(7) 0.3897(2) 0.12734(12) 0.0533(7) Uani 1 1 d . . . . .
C147 C 0.06589(8) 0.3970(2) 0.08350(13) 0.0594(8) Uani 1 1 d . . . . .
H14D H 0.073787 0.340273 0.076471 0.089 Uiso 1 1 calc R U . . .
H14E H 0.083803 0.436581 0.093913 0.089 Uiso 1 1 calc R U . . .
H14F H 0.051577 0.418960 0.052414 0.089 Uiso 1 1 calc R U . . .
C148 C 0.03703(8) 0.4789(2) 0.14105(13) 0.0599(8) Uani 1 1 d . . . . .
H14G H 0.024355 0.506152 0.110148 0.090 Uiso 1 1 calc R U . . .
H14H H 0.055717 0.514344 0.154809 0.090 Uiso 1 1 calc R U . . .
H14I H 0.024218 0.473262 0.166952 0.090 Uiso 1 1 calc R U . . .
C149 C 0.07159(8) 0.3565(2) 0.17474(13) 0.0604(8) Uani 1 1 d . . . . .
H14J H 0.061286 0.352715 0.203926 0.091 Uiso 1 1 calc R U . . .
H14K H 0.089599 0.396203 0.183149 0.091 Uiso 1 1 calc R U . . .
H14L H 0.079149 0.299497 0.167417 0.091 Uiso 1 1 calc R U . . .
C150 C -0.04669(8) 0.2745(2) -0.01358(13) 0.0620(8) Uani 1 1 d . . . . .
C151 C -0.08103(9) 0.2855(3) -0.00960(16) 0.0803(11) Uani 1 1 d . . . . .
H15A H -0.086870 0.238828 0.011216 0.121 Uiso 1 1 calc R U . . .
H15B H -0.094828 0.283886 -0.044076 0.121 Uiso 1 1 calc R U . . .
H15C H -0.083507 0.340786 0.006635 0.121 Uiso 1 1 calc R U . . .
C152 C -0.03867(9) 0.3436(3) -0.05050(14) 0.0727(10) Uani 1 1 d . . . . .
H15D H -0.044023 0.400601 -0.039264 0.109 Uiso 1 1 calc R U . . .
H15E H -0.050936 0.332654 -0.085429 0.109 Uiso 1 1 calc R U . . .
H15F H -0.015962 0.341351 -0.050177 0.109 Uiso 1 1 calc R U . . .
C153 C -0.04329(13) 0.1885(3) -0.04052(16) 0.0906(13) Uani 1 1 d . . . . .
H15G H -0.021011 0.179560 -0.041691 0.136 Uiso 1 1 calc R U . . .
H15H H -0.056287 0.189841 -0.075615 0.136 Uiso 1 1 calc R U . . .
H15I H -0.050399 0.141411 -0.021403 0.136 Uiso 1 1 calc R U . . .
C154 C 0.07601(7) 0.20734(19) 0.31249(12) 0.0511(6) Uani 1 1 d . . . . .
C155 C 0.09186(7) 0.1767(2) 0.35956(12) 0.0541(7) Uani 1 1 d . . . . .
H155 H 0.091569 0.209910 0.389358 0.065 Uiso 1 1 calc R U . . .
C156 C 0.10854(8) 0.0980(2) 0.36540(13) 0.0573(7) Uani 1 1 d . . . . .
C157 C 0.10697(8) 0.0497(2) 0.32042(14) 0.0582(7) Uani 1 1 d . . . . .
C158 C 0.09401(8) 0.0827(2) 0.27069(13) 0.0581(7) Uani 1 1 d . . . . .
C159 C 0.07779(8) 0.1604(2) 0.26847(13) 0.0572(7) Uani 1 1 d . . . . .
H159 H 0.067544 0.182415 0.235803 0.069 Uiso 1 1 calc R U . . .
C160 C 0.09926(11) -0.0974(2) 0.33591(18) 0.0815(11) Uani 1 1 d . . . . .
H16A H 0.109532 -0.153792 0.337272 0.122 Uiso 1 1 calc R U . . .
H16B H 0.094687 -0.084330 0.369488 0.122 Uiso 1 1 calc R U . . .
H16C H 0.079409 -0.098240 0.309708 0.122 Uiso 1 1 calc R U . . .
C161 C 0.12753(10) 0.0738(2) 0.41990(14) 0.0700(10) Uani 1 1 d . . . . .
C162 C 0.10479(12) 0.0395(3) 0.45260(17) 0.0932(14) Uani 1 1 d . . . . .
H16D H 0.089146 0.083820 0.455351 0.140 Uiso 1 1 calc R U . . .
H16E H 0.116960 0.024571 0.487016 0.140 Uiso 1 1 calc R U . . .
H16F H 0.093839 -0.011760 0.436156 0.140 Uiso 1 1 calc R U . . .
C163 C 0.15471(11) 0.0090(3) 0.42045(17) 0.0843(13) Uani 1 1 d . . . . .
H16G H 0.145727 -0.047734 0.409860 0.127 Uiso 1 1 calc R U . . .
H16H H 0.168022 0.005302 0.455247 0.127 Uiso 1 1 calc R U . . .
H16I H 0.167589 0.028192 0.396597 0.127 Uiso 1 1 calc R U . . .
C164 C 0.14425(11) 0.1552(3) 0.44593(16) 0.0822(12) Uani 1 1 d . . . . .
H16J H 0.157166 0.180670 0.423845 0.123 Uiso 1 1 calc R U . . .
H16K H 0.157901 0.139703 0.479134 0.123 Uiso 1 1 calc R U . . .
H16L H 0.128288 0.196858 0.451321 0.123 Uiso 1 1 calc R U . . .
C165 C 0.10031(10) 0.0395(2) 0.22213(15) 0.0742(10) Uani 1 1 d . . . . .
C166 C 0.13678(11) 0.0377(3) 0.22594(18) 0.0894(13) Uani 1 1 d . . . . .
H16M H 0.144706 0.096689 0.225744 0.134 Uiso 1 1 calc R U . . .
H16N H 0.141286 0.006181 0.196548 0.134 Uiso 1 1 calc R U . . .
H16O H 0.147289 0.009172 0.257915 0.134 Uiso 1 1 calc R U . . .
C167 C 0.08688(13) -0.0527(3) 0.21386(18) 0.0954(15) Uani 1 1 d . . . . .
H16P H 0.099388 -0.091045 0.239736 0.143 Uiso 1 1 calc R U . . .
H16Q H 0.088005 -0.072635 0.179446 0.143 Uiso 1 1 calc R U . . .
H16R H 0.064741 -0.052859 0.217134 0.143 Uiso 1 1 calc R U . . .
C168 C 0.08525(13) 0.0910(3) 0.17369(16) 0.0987(16) Uani 1 1 d . . . . .
H16S H 0.062090 0.088932 0.168426 0.148 Uiso 1 1 calc R U . . .
H16T H 0.091663 0.066062 0.143805 0.148 Uiso 1 1 calc R U . . .
H16U H 0.092384 0.150868 0.177988 0.148 Uiso 1 1 calc R U . . .
Cu2 Cu 0.25972(2) 0.63290(2) 0.45010(2) 0.04277(9) Uani 1 1 d . . . . .
O3 O 0.32183(7) 0.91815(17) 0.61811(10) 0.0739(7) Uani 1 1 d . . . . .
O4 O 0.35466(5) 0.33279(13) 0.41434(8) 0.0539(5) Uani 1 1 d . . . . .
O5 O 0.14264(5) 0.55694(15) 0.55163(8) 0.0566(5) Uani 1 1 d . . . . .
O6 O 0.21880(5) 0.74070(16) 0.21195(8) 0.0627(6) Uani 1 1 d . . . . .
N3 N 0.22089(6) 0.70566(14) 0.45125(9) 0.0443(5) Uani 1 1 d . . . . .
N4 N 0.23018(5) 0.56647(14) 0.39414(9) 0.0430(5) Uani 1 1 d . . . . .
N5 N 0.28424(5) 0.60817(14) 0.52210(8) 0.0413(5) Uani 1 1 d . . . . .
N6 N 0.30337(5) 0.64600(14) 0.43413(8) 0.0409(5) Uani 1 1 d . . . . .
C43 C 0.21604(7) 0.76883(18) 0.48331(11) 0.0481(6) Uani 1 1 d . . . . .
C44 C 0.18496(8) 0.8012(2) 0.48130(13) 0.0569(7) Uani 1 1 d . . . . .
H44 H 0.181789 0.843641 0.505269 0.068 Uiso 1 1 calc R U . . .
C45 C 0.15974(8) 0.7718(2) 0.44536(12) 0.0556(7) Uani 1 1 d . . . . .
H45 H 0.139146 0.794517 0.443856 0.067 Uiso 1 1 calc R U . . .
C46 C 0.16432(7) 0.70772(19) 0.41046(12) 0.0503(6) Uani 1 1 d . . . . .
C47 C 0.13933(7) 0.6759(2) 0.36928(13) 0.0559(7) Uani 1 1 d . . . . .
H47 H 0.118479 0.698265 0.365346 0.067 Uiso 1 1 calc R U . . .
C48 C 0.14508(7) 0.6150(2) 0.33623(12) 0.0540(7) Uani 1 1 d . . . . .
H48 H 0.128465 0.596910 0.308678 0.065 Uiso 1 1 calc R U . . .
C49 C 0.17606(7) 0.5774(2) 0.34242(11) 0.0495(6) Uani 1 1 d . . . . .
C50 C 0.18312(7) 0.5115(2) 0.31020(12) 0.0549(7) Uani 1 1 d . . . . .
H50 H 0.167448 0.492254 0.281591 0.066 Uiso 1 1 calc R U . . .
C51 C 0.21288(7) 0.4754(2) 0.32067(11) 0.0516(7) Uani 1 1 d . . . . .
H51 H 0.217817 0.431642 0.298858 0.062 Uiso 1 1 calc R U . . .
C52 C 0.23614(6) 0.50265(18) 0.36341(10) 0.0445(6) Uani 1 1 d . . . . .
C53 C 0.20094(7) 0.60443(18) 0.38342(11) 0.0459(6) Uani 1 1 d . . . . .
C54 C 0.19531(7) 0.67415(18) 0.41600(11) 0.0459(6) Uani 1 1 d . . . . .
C55 C 0.24372(8) 0.80893(18) 0.51859(11) 0.0495(6) Uani 1 1 d . . . . .
C56 C 0.24143(8) 0.83826(19) 0.56721(12) 0.0527(7) Uani 1 1 d . . . . .
H56 H 0.222074 0.829913 0.577881 0.063 Uiso 1 1 calc R U . . .
C57 C 0.26653(9) 0.87948(18) 0.60080(12) 0.0540(7) Uani 1 1 d . . . . .
C58 C 0.29520(9) 0.8875(2) 0.58393(13) 0.0582(8) Uani 1 1 d . . . . .
C59 C 0.29704(8) 0.86980(19) 0.53243(13) 0.0551(7) Uani 1 1 d . . . . .
C60 C 0.27137(8) 0.82702(18) 0.50178(12) 0.0511(7) Uani 1 1 d . . . . .
H60 H 0.272761 0.809556 0.468219 0.061 Uiso 1 1 calc R U . . .
C61 C 0.34173(12) 0.8509(3) 0.64453(18) 0.0943(14) Uani 1 1 d . . . . .
H61A H 0.360091 0.876334 0.668056 0.141 Uiso 1 1 calc R U . . .
H61B H 0.329648 0.816062 0.664129 0.141 Uiso 1 1 calc R U . . .
H61C H 0.349016 0.814551 0.619442 0.141 Uiso 1 1 calc R U . . .
C62 C 0.26160(9) 0.9197(2) 0.65150(13) 0.0621(8) Uani 1 1 d . . . . .
C63 C 0.27358(14) 1.0139(3) 0.65572(18) 0.0952(15) Uani 1 1 d . . . . .
H63A H 0.296395 1.014738 0.656816 0.143 Uiso 1 1 calc R U . . .
H63B H 0.269617 1.039818 0.687192 0.143 Uiso 1 1 calc R U . . .
H63C H 0.262315 1.046543 0.625833 0.143 Uiso 1 1 calc R U . . .
C64 C 0.27826(13) 0.8694(3) 0.69928(16) 0.0897(13) Uani 1 1 d . . . . .
H64A H 0.272296 0.808638 0.695047 0.134 Uiso 1 1 calc R U . . .
H64B H 0.271848 0.892456 0.729650 0.134 Uiso 1 1 calc R U . . .
H64C H 0.301293 0.874947 0.703690 0.134 Uiso 1 1 calc R U . . .
C65 C 0.22627(11) 0.9235(3) 0.65197(15) 0.0791(11) Uani 1 1 d . . . . .
H65A H 0.214792 0.953575 0.621184 0.119 Uiso 1 1 calc R U . . .
H65B H 0.223456 0.954281 0.682696 0.119 Uiso 1 1 calc R U . . .
H65C H 0.217956 0.864931 0.652322 0.119 Uiso 1 1 calc R U . . .
C66 C 0.32418(9) 0.9043(2) 0.50819(14) 0.0625(8) Uani 1 1 d . . . . .
C70 C 0.26712(6) 0.45695(17) 0.37720(11) 0.0437(6) Uani 1 1 d . . . . .
C71 C 0.27985(7) 0.43066(17) 0.42762(11) 0.0452(6) Uani 1 1 d . . . . .
H71 H 0.268984 0.445071 0.453799 0.054 Uiso 1 1 calc R U . . .
C72 C 0.30796(7) 0.38398(17) 0.44069(11) 0.0455(6) Uani 1 1 d . . . . .
C73 C 0.32441(7) 0.36875(17) 0.40095(11) 0.0462(6) Uani 1 1 d . . . . .
C74 C 0.31076(7) 0.38517(17) 0.34897(11) 0.0443(6) Uani 1 1 d . . . . .
C75 C 0.28233(7) 0.43108(17) 0.33861(10) 0.0437(6) Uani 1 1 d . . . . .
H75 H 0.272958 0.445310 0.303954 0.052 Uiso 1 1 calc R U . . .
C76 C 0.37949(8) 0.3976(2) 0.42220(14) 0.0653(8) Uani 1 1 d . . . . .
H76A H 0.400265 0.369501 0.431512 0.098 Uiso 1 1 calc R U . . .
H76B H 0.378033 0.430543 0.390454 0.098 Uiso 1 1 calc R U . . .
H76C H 0.376921 0.436386 0.449940 0.098 Uiso 1 1 calc R U . . .
C77 C 0.31858(8) 0.34144(19) 0.49459(11) 0.0513(7) Uani 1 1 d . . . . .
C78 C 0.29487(9) 0.3626(2) 0.52858(13) 0.0648(9) Uani 1 1 d . . . . .
H78A H 0.294798 0.424697 0.534645 0.097 Uiso 1 1 calc R U . . .
H78B H 0.301226 0.332524 0.561539 0.097 Uiso 1 1 calc R U . . .
H78C H 0.273560 0.343955 0.511123 0.097 Uiso 1 1 calc R U . . .
C79 C 0.35149(9) 0.3695(2) 0.52477(13) 0.0634(8) Uani 1 1 d . . . . .
H79A H 0.367861 0.342776 0.509693 0.095 Uiso 1 1 calc R U . . .
H79B H 0.354335 0.351497 0.560702 0.095 Uiso 1 1 calc R U . . .
H79C H 0.353287 0.432185 0.523160 0.095 Uiso 1 1 calc R U . . .
C80 C 0.31838(9) 0.2429(2) 0.48666(13) 0.0621(8) Uani 1 1 d . . . . .
H80A H 0.296925 0.224091 0.470073 0.093 Uiso 1 1 calc R U . . .
H80B H 0.325015 0.214317 0.520054 0.093 Uiso 1 1 calc R U . . .
H80C H 0.333082 0.227810 0.464830 0.093 Uiso 1 1 calc R U . . .
C81 C 0.32429(7) 0.3495(2) 0.30394(12) 0.0524(7) Uani 1 1 d . . . . .
C82 C 0.35371(13) 0.3980(4) 0.2961(2) 0.114(2) Uani 1 1 d . . . . .
H82A H 0.348921 0.459520 0.292129 0.171 Uiso 1 1 calc R U . . .
H82B H 0.359816 0.376498 0.265073 0.171 Uiso 1 1 calc R U . . .
H82C H 0.371207 0.389009 0.325911 0.171 Uiso 1 1 calc R U . . .
C83 C 0.29953(9) 0.3543(2) 0.25333(13) 0.0665(9) Uani 1 1 d . . . . .
H83A H 0.280365 0.323402 0.256875 0.100 Uiso 1 1 calc R U . . .
H83B H 0.308095 0.327939 0.225879 0.100 Uiso 1 1 calc R U . . .
H83C H 0.294253 0.414544 0.244782 0.100 Uiso 1 1 calc R U . . .
C84 C 0.33230(11) 0.2531(2) 0.31265(14) 0.0795(12) Uani 1 1 d . . . . .
H84A H 0.348711 0.246031 0.344208 0.119 Uiso 1 1 calc R U . . .
H84B H 0.340074 0.230477 0.283404 0.119 Uiso 1 1 calc R U . . .
H84C H 0.313196 0.221587 0.315864 0.119 Uiso 1 1 calc R U . . .
C85 C 0.27432(7) 0.59742(18) 0.56611(11) 0.0453(6) Uani 1 1 d . . . . .
C86 C 0.29598(7) 0.5942(2) 0.61400(11) 0.0533(7) Uani 1 1 d . . . . .
H86 H 0.288340 0.590495 0.644713 0.064 Uiso 1 1 calc R U . . .
C87 C 0.32801(7) 0.5965(2) 0.61666(12) 0.0564(7) Uani 1 1 d . . . . .
H87 H 0.342526 0.592692 0.648999 0.068 Uiso 1 1 calc R U . . .
C88 C 0.33936(7) 0.6047(2) 0.57095(12) 0.0510(6) Uani 1 1 d . . . . .
C89 C 0.37225(7) 0.6018(2) 0.56963(12) 0.0551(7) Uani 1 1 d . . . . .
H89 H 0.387746 0.595352 0.600742 0.066 Uiso 1 1 calc R U . . .
C90 C 0.38157(7) 0.6083(2) 0.52429(12) 0.0530(7) Uani 1 1 d . . . . .
H90 H 0.403401 0.603046 0.523828 0.064 Uiso 1 1 calc R U . . .
C91 C 0.35875(7) 0.62312(18) 0.47708(12) 0.0473(6) Uani 1 1 d . . . . .
C92 C 0.36746(7) 0.63401(19) 0.42929(12) 0.0517(7) Uani 1 1 d . . . . .
H92 H 0.389045 0.629827 0.427072 0.062 Uiso 1 1 calc R U . . .
C93 C 0.34449(7) 0.65055(18) 0.38665(12) 0.0492(6) Uani 1 1 d . . . . .
H93 H 0.350198 0.657343 0.354455 0.059 Uiso 1 1 calc R U . . .
C94 C 0.31233(7) 0.65782(17) 0.38927(11) 0.0438(6) Uani 1 1 d . . . . .
C95 C 0.32634(7) 0.62790(17) 0.47719(10) 0.0425(5) Uani 1 1 d . . . . .
C96 C 0.31623(6) 0.61343(17) 0.52475(11) 0.0443(6) Uani 1 1 d . . . . .
C97 C 0.23985(6) 0.58486(18) 0.56323(10) 0.0444(6) Uani 1 1 d . . . . .
C98 C 0.22557(7) 0.62028(18) 0.60055(11) 0.0469(6) Uani 1 1 d . . . . .
H98 H 0.238171 0.653195 0.627485 0.056 Uiso 1 1 calc R U . . .
C99 C 0.19337(7) 0.60904(19) 0.59969(11) 0.0487(6) Uani 1 1 d . . . . .
C100 C 0.17530(7) 0.5612(2) 0.55781(11) 0.0497(6) Uani 1 1 d . . . . .
C101 C 0.19013(7) 0.51323(19) 0.52431(11) 0.0482(6) Uani 1 1 d . . . . .
C102 C 0.22205(7) 0.52979(18) 0.52646(11) 0.0465(6) Uani 1 1 d . . . . .
H102 H 0.232044 0.502864 0.502232 0.056 Uiso 1 1 calc R U . . .
C103 C 0.12626(8) 0.6198(3) 0.51435(13) 0.0642(9) Uani 1 1 d . . . . .
H10A H 0.103311 0.614675 0.511167 0.096 Uiso 1 1 calc R U . . .
H10B H 0.133136 0.677882 0.526030 0.096 Uiso 1 1 calc R U . . .
H10C H 0.131357 0.609108 0.480870 0.096 Uiso 1 1 calc R U . . .
C104 C 0.17945(8) 0.6405(2) 0.64506(13) 0.0556(7) Uani 1 1 d . . . . .
C105 C 0.20600(8) 0.6702(3) 0.68994(13) 0.0655(9) Uani 1 1 d . . . . .
H10D H 0.221962 0.624660 0.698612 0.098 Uiso 1 1 calc R U . . .
H10E H 0.197056 0.682542 0.719890 0.098 Uiso 1 1 calc R U . . .
H10F H 0.215927 0.722188 0.679980 0.098 Uiso 1 1 calc R U . . .
C106 C 0.15594(9) 0.7155(2) 0.63036(15) 0.0692(9) Uani 1 1 d . . . . .
H10G H 0.165997 0.761594 0.614564 0.104 Uiso 1 1 calc R U . . .
H10H H 0.149878 0.737474 0.661284 0.104 Uiso 1 1 calc R U . . .
H10I H 0.136996 0.695298 0.605889 0.104 Uiso 1 1 calc R U . . .
C107 C 0.16239(8) 0.5650(2) 0.66555(13) 0.0645(9) Uani 1 1 d . . . . .
H10J H 0.145132 0.543910 0.638069 0.097 Uiso 1 1 calc R U . . .
H10K H 0.153680 0.584884 0.694472 0.097 Uiso 1 1 calc R U . . .
H10L H 0.177566 0.518459 0.677057 0.097 Uiso 1 1 calc R U . . .
C108 C 0.17338(8) 0.4353(2) 0.49282(12) 0.0546(7) Uani 1 1 d . . . . .
C109 C 0.19580(9) 0.3880(2) 0.46475(14) 0.0662(9) Uani 1 1 d . . . . .
H10M H 0.202700 0.427449 0.440741 0.099 Uiso 1 1 calc R U . . .
H10N H 0.184653 0.339105 0.445698 0.099 Uiso 1 1 calc R U . . .
H10O H 0.214350 0.367173 0.489894 0.099 Uiso 1 1 calc R U . . .
C110 C 0.14285(9) 0.4566(3) 0.45220(14) 0.0693(9) Uani 1 1 d . . . . .
H11A H 0.126176 0.474751 0.469569 0.104 Uiso 1 1 calc R U . . .
H11B H 0.135802 0.405461 0.431356 0.104 Uiso 1 1 calc R U . . .
H11C H 0.147229 0.503085 0.429967 0.104 Uiso 1 1 calc R U . . .
C111 C 0.16470(9) 0.3722(2) 0.53252(13) 0.0622(8) Uani 1 1 d . . . . .
H11D H 0.184025 0.355098 0.557261 0.093 Uiso 1 1 calc R U . . .
H11E H 0.154479 0.321091 0.514690 0.093 Uiso 1 1 calc R U . . .
H11F H 0.150125 0.400382 0.550725 0.093 Uiso 1 1 calc R U . . .
C112 C 0.28806(7) 0.68280(17) 0.34275(11) 0.0449(6) Uani 1 1 d . . . . .
C113 C 0.29121(7) 0.65513(18) 0.29423(11) 0.0475(6) Uani 1 1 d . . . . .
H113 H 0.308645 0.619298 0.291951 0.057 Uiso 1 1 calc R U . . .
C114 C 0.26984(8) 0.67799(19) 0.24920(11) 0.0508(7) Uani 1 1 d . . . . .
C115 C 0.24319(7) 0.7272(2) 0.25495(11) 0.0509(6) Uani 1 1 d . . . . .
C116 C 0.24133(7) 0.76621(19) 0.30212(12) 0.0503(6) Uani 1 1 d . . . . .
C117 C 0.26357(7) 0.74041(18) 0.34550(11) 0.0468(6) Uani 1 1 d . . . . .
H117 H 0.262108 0.762575 0.378086 0.056 Uiso 1 1 calc R U . . .
C118 C 0.19458(10) 0.6748(3) 0.20596(16) 0.0789(11) Uani 1 1 d . . . . .
H11G H 0.177983 0.686964 0.175305 0.118 Uiso 1 1 calc R U . . .
H11H H 0.204081 0.618638 0.202209 0.118 Uiso 1 1 calc R U . . .
H11I H 0.185282 0.674201 0.236322 0.118 Uiso 1 1 calc R U . . .
C119 C 0.27743(9) 0.6594(2) 0.19606(12) 0.0587(8) Uani 1 1 d . . . . .
C120 C 0.31100(9) 0.6209(3) 0.20144(13) 0.0682(9) Uani 1 1 d . . . . .
H12A H 0.326679 0.659574 0.222124 0.102 Uiso 1 1 calc R U . . .
H12B H 0.315581 0.614135 0.167272 0.102 Uiso 1 1 calc R U . . .
H12C H 0.311998 0.564766 0.218327 0.102 Uiso 1 1 calc R U . . .
C121 C 0.27931(11) 0.7473(2) 0.16920(14) 0.0731(10) Uani 1 1 d . . . . .
H12D H 0.258672 0.776142 0.163682 0.110 Uiso 1 1 calc R U . . .
H12E H 0.284987 0.737931 0.136017 0.110 Uiso 1 1 calc R U . . .
H12F H 0.295464 0.783383 0.190972 0.110 Uiso 1 1 calc R U . . .
C122 C 0.25443(11) 0.5990(3) 0.16211(16) 0.0826(12) Uani 1 1 d . . . . .
H12G H 0.252328 0.546250 0.181157 0.124 Uiso 1 1 calc R U . . .
H12H H 0.262412 0.584800 0.131459 0.124 Uiso 1 1 calc R U . . .
H12I H 0.233671 0.626886 0.151755 0.124 Uiso 1 1 calc R U . . .
C123 C 0.21832(8) 0.8421(2) 0.30442(13) 0.0572(7) Uani 1 1 d . . . . .
C124 C 0.22459(10) 0.8816(2) 0.35911(14) 0.0673(9) Uani 1 1 d . . . . .
H12J H 0.219636 0.839041 0.383291 0.101 Uiso 1 1 calc R U . . .
H12K H 0.211151 0.932358 0.358904 0.101 Uiso 1 1 calc R U . . .
H12L H 0.246942 0.898254 0.369716 0.101 Uiso 1 1 calc R U . . .
C125 C 0.18279(8) 0.8177(3) 0.28905(15) 0.0703(10) Uani 1 1 d . . . . .
H12M H 0.176830 0.807273 0.251935 0.105 Uiso 1 1 calc R U . . .
H12N H 0.169970 0.864886 0.297994 0.105 Uiso 1 1 calc R U . . .
H12O H 0.179063 0.765612 0.307479 0.105 Uiso 1 1 calc R U . . .
C126 C 0.22542(9) 0.9139(2) 0.26834(13) 0.0622(8) Uani 1 1 d . . . . .
H12P H 0.248018 0.928539 0.277644 0.093 Uiso 1 1 calc R U . . .
H12Q H 0.212772 0.964906 0.271869 0.093 Uiso 1 1 calc R U . . .
H12R H 0.219974 0.893678 0.232681 0.093 Uiso 1 1 calc R U . . .
C67A C 0.31701(15) 0.8841(4) 0.4499(2) 0.0810(18) Uani 0.770(7) 1 d . . P C 1
H67A H 0.316006 0.821698 0.444763 0.122 Uiso 0.770(7) 1 calc R U P C 1
H67B H 0.333858 0.908007 0.434752 0.122 Uiso 0.770(7) 1 calc R U P C 1
H67C H 0.296636 0.909786 0.433208 0.122 Uiso 0.770(7) 1 calc R U P C 1
C68A C 0.3249(2) 1.0030(3) 0.5139(3) 0.092(2) Uani 0.770(7) 1 d . . P C 1
H68A H 0.305136 1.027277 0.493713 0.138 Uiso 0.770(7) 1 calc R U P C 1
H68B H 0.342916 1.026158 0.501394 0.138 Uiso 0.770(7) 1 calc R U P C 1
H68C H 0.327157 1.018227 0.550163 0.138 Uiso 0.770(7) 1 calc R U P C 1
C69A C 0.35674(14) 0.8657(4) 0.5319(3) 0.0845(19) Uani 0.770(7) 1 d . . P C 1
H69A H 0.363973 0.886902 0.567125 0.127 Uiso 0.770(7) 1 calc R U P C 1
H69B H 0.371971 0.882551 0.511376 0.127 Uiso 0.770(7) 1 calc R U P C 1
H69C H 0.355089 0.802882 0.532328 0.127 Uiso 0.770(7) 1 calc R U P C 1
C67B C 0.3095(3) 0.9483(10) 0.4571(6) 0.053(4) Uani 0.230(7) 1 d . . P C 2
H67D H 0.298112 0.905672 0.432898 0.080 Uiso 0.230(7) 1 calc R U P C 2
H67E H 0.326349 0.974408 0.442873 0.080 Uiso 0.230(7) 1 calc R U P C 2
H67F H 0.294718 0.992983 0.462938 0.080 Uiso 0.230(7) 1 calc R U P C 2
C68B C 0.3471(5) 0.9751(11) 0.5425(6) 0.063(4) Uani 0.230(7) 1 d . . P C 2
H68D H 0.334185 1.019006 0.554357 0.095 Uiso 0.230(7) 1 calc R U P C 2
H68E H 0.360437 1.002141 0.521517 0.095 Uiso 0.230(7) 1 calc R U P C 2
H68F H 0.360696 0.946810 0.572188 0.095 Uiso 0.230(7) 1 calc R U P C 2
C69B C 0.3455(3) 0.8304(9) 0.5000(5) 0.046(3) Uani 0.230(7) 1 d . . P C 2
H69D H 0.351765 0.797304 0.531906 0.069 Uiso 0.230(7) 1 calc R U P C 2
H69E H 0.364526 0.853326 0.490360 0.069 Uiso 0.230(7) 1 calc R U P C 2
H69F H 0.334078 0.793072 0.472557 0.069 Uiso 0.230(7) 1 calc R U P C 2
P1 P 0.43739(3) 1.55317(7) 0.36172(5) 0.0797(3) Uani 1 1 d . . . . .
F1 F 0.39970(5) 1.56246(13) 0.34086(9) 0.0738(6) Uani 1 1 d . . . . .
F2 F 0.43193(6) 1.51780(15) 0.41534(10) 0.0834(6) Uani 1 1 d . . . . .
F3 F 0.47442(7) 1.5467(3) 0.38146(15) 0.1341(12) Uani 1 1 d . . . . .
F4 F 0.44256(7) 1.59043(19) 0.30824(12) 0.1066(9) Uani 1 1 d . . . . .
F5 F 0.43806(7) 1.65019(16) 0.38351(12) 0.1024(8) Uani 1 1 d . . . . .
F6 F 0.43511(7) 1.45680(16) 0.33996(12) 0.1057(9) Uani 1 1 d . . . . .
P2 P -0.05131(2) -0.30469(6) 0.10235(4) 0.0621(2) Uani 1 1 d . . . . .
F7 F -0.02885(11) -0.2269(3) 0.10404(15) 0.175(2) Uani 1 1 d . . . . .
F8 F -0.04623(5) -0.32716(14) 0.04646(7) 0.0678(5) Uani 1 1 d . . . . .
F9 F -0.07327(6) -0.38690(14) 0.10093(9) 0.0830(6) Uani 1 1 d . . . . .
F10 F -0.05721(6) -0.2829(2) 0.15833(9) 0.0996(8) Uani 1 1 d . . . . .
F11 F -0.08203(7) -0.25088(16) 0.07714(10) 0.0969(8) Uani 1 1 d . . . . .
F12 F -0.02161(6) -0.3633(3) 0.12722(10) 0.1294(14) Uani 1 1 d . . . . .
O9 O 0.19944(8) 0.0946(2) 0.55729(12) 0.0951(9) Uani 1 1 d . . . . .
C173 C 0.23726(13) 0.0787(4) 0.5046(2) 0.1163(19) Uani 1 1 d . . . . .
H17A H 0.254346 0.108166 0.492717 0.174 Uiso 1 1 calc R U . . .
H17B H 0.245618 0.026325 0.523218 0.174 Uiso 1 1 calc R U . . .
H17C H 0.220340 0.063466 0.475025 0.174 Uiso 1 1 calc R U . . .
C174 C 0.22442(14) 0.1361(4) 0.5393(2) 0.1120(19) Uani 1 1 d . . . . .
H17D H 0.241574 0.152141 0.568975 0.134 Uiso 1 1 calc R U . . .
H17E H 0.216259 0.189336 0.520712 0.134 Uiso 1 1 calc R U . . .
C175 C 0.18710(18) 0.1427(4) 0.5944(2) 0.119(2) Uani 1 1 d . . . . .
H17F H 0.181097 0.200946 0.580695 0.143 Uiso 1 1 calc R U . . .
H17G H 0.203793 0.148931 0.626180 0.143 Uiso 1 1 calc R U . . .
C176 C 0.15895(18) 0.1000(5) 0.6068(2) 0.140(3) Uani 1 1 d . . . . .
H17H H 0.151124 0.134377 0.632157 0.210 Uiso 1 1 calc R U . . .
H17I H 0.142249 0.094655 0.575448 0.210 Uiso 1 1 calc R U . . .
H17J H 0.164928 0.042678 0.620901 0.210 Uiso 1 1 calc R U . . .
O11 O 0.2122(2) 0.2480(4) 0.3303(2) 0.170(2) Uani 1 1 d D . . . .
C181 C 0.15865(18) 0.2679(5) 0.3085(3) 0.163(4) Uani 1 1 d . . . . .
H18A H 0.139719 0.232286 0.306548 0.244 Uiso 1 1 calc R U . . .
H18B H 0.158581 0.314982 0.332863 0.244 Uiso 1 1 calc R U . . .
H18C H 0.158602 0.291650 0.274430 0.244 Uiso 1 1 calc R U . . .
C182 C 0.1887(4) 0.2123(7) 0.3268(6) 0.275(10) Uani 1 1 d . . . . .
H18D H 0.188070 0.187370 0.360692 0.329 Uiso 1 1 calc R U . . .
H18E H 0.188090 0.164087 0.302382 0.329 Uiso 1 1 calc R U . . .
C183 C 0.24679(18) 0.2140(5) 0.3630(4) 0.164(3) Uani 1 1 d D U . . .
H18F H 0.263892 0.249576 0.354358 0.197 Uiso 1 1 calc R U . . .
H18G H 0.247811 0.219885 0.400276 0.197 Uiso 1 1 calc R U . . .
C184 C 0.2508(4) 0.1364(7) 0.3524(5) 0.319(10) Uani 1 1 d D U . . .
H18H H 0.271484 0.116758 0.371972 0.479 Uiso 1 1 calc R U . . .
H18I H 0.233995 0.101290 0.361324 0.479 Uiso 1 1 calc R U . . .
H18J H 0.250045 0.130923 0.315497 0.479 Uiso 1 1 calc R U . . .
O10 O 0.42612(11) 1.5422(3) 0.12953(18) 0.1349(16) Uani 1 1 d . . . . .
C177 C 0.44820(15) 1.5666(5) 0.0553(2) 0.132(2) Uani 1 1 d . . . . .
H17K H 0.467789 1.585651 0.045885 0.199 Uiso 1 1 calc R U . . .
H17L H 0.443156 1.507982 0.042644 0.199 Uiso 1 1 calc R U . . .
H17M H 0.430790 1.605179 0.039772 0.199 Uiso 1 1 calc R U . . .
C178 C 0.45257(13) 1.5681(4) 0.1124(2) 0.1056(16) Uani 1 1 d . . . . .
H17N H 0.470567 1.530140 0.127673 0.127 Uiso 1 1 calc R U . . .
H17O H 0.458216 1.627221 0.124803 0.127 Uiso 1 1 calc R U . . .
C179 C 0.4310(2) 1.5450(4) 0.1835(3) 0.150(3) Uani 1 1 d . . . . .
H17P H 0.433993 1.605293 0.195537 0.180 Uiso 1 1 calc R U . . .
H17Q H 0.450253 1.512102 0.199325 0.180 Uiso 1 1 calc R U . . .
C180 C 0.4013(2) 1.5053(6) 0.1999(3) 0.184(4) Uani 1 1 d . . . . .
H18K H 0.404492 1.507112 0.237447 0.276 Uiso 1 1 calc R U . . .
H18L H 0.382334 1.538512 0.184394 0.276 Uiso 1 1 calc R U . . .
H18M H 0.398547 1.445585 0.188171 0.276 Uiso 1 1 calc R U . . .
N9 N 0.11132(17) -0.3584(6) 0.2018(3) 0.178(3) Uani 1 1 d . . . . .
C169 C 0.0877(2) -0.3291(5) 0.2033(2) 0.122(2) Uani 1 1 d . . . . .
C170 C 0.05654(17) -0.2894(4) 0.2034(2) 0.1164(19) Uani 1 1 d . . . . .
H17X H 0.054954 -0.278181 0.238911 0.175 Uiso 1 1 calc R U . . .
H17Y H 0.039505 -0.328463 0.187099 0.175 Uiso 1 1 calc R U . . .
H H 0.054565 -0.235109 0.184287 0.175 Uiso 1 1 calc R U . . .
C171 C -0.05377(15) -0.1540(4) -0.0287(2) 0.1051(16) Uani 1 1 d . U . . .
H17R H -0.060807 -0.163120 -0.065872 0.158 Uiso 0.5 1 calc R U P D 1
H17S H -0.072309 -0.148503 -0.013432 0.158 Uiso 0.5 1 calc R U P D 1
H17T H -0.040904 -0.203069 -0.013299 0.158 Uiso 0.5 1 calc R U P D 1
H17U H -0.049483 -0.157050 -0.063287 0.158 Uiso 0.5 1 calc R U P E 2
H17V H -0.046682 -0.207277 -0.010113 0.158 Uiso 0.5 1 calc R U P E 2
H17W H -0.042318 -0.105154 -0.010179 0.158 Uiso 0.5 1 calc R U P E 2
N10A N -0.0206(3) -0.0233(7) -0.0100(3) 0.142(5) Uani 0.5 1 d . . P F 1
C172 C -0.0365(4) -0.0827(8) -0.0201(3) 0.112(4) Uani 0.5 1 d . . P F 1
N10B N -0.1140(3) -0.1392(5) -0.0367(3) 0.100(2) Uani 0.5 1 d . . P F 2
C1A C -0.0874(2) -0.1431(5) -0.0327(3) 0.074(2) Uani 0.5 1 d . U P F 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 N2 2.025(3) . ?
Cu1 N2 2.025(3) 2_655 ?
Cu1 N1 2.028(3) 2_655 ?
Cu1 N1 2.028(3) . ?
O1 C16 1.390(3) . ?
O1 C19 1.425(4) . ?
O2 C31 1.405(5) . ?
O2 C34 1.458(6) . ?
N1 C5 1.349(4) . ?
N1 C1 1.375(4) . ?
N2 C7 1.351(5) . ?
N2 C11 1.378(4) . ?
C1 C2 1.413(5) . ?
C1 C1 1.438(7) 2_655 ?
C2 C3 1.416(6) . ?
C2 C6 1.442(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.427(5) . ?
C5 C13 1.486(4) . ?
C6 C6 1.349(10) 2_655 ?
C7 C8 1.420(5) . ?
C7 C28 1.491(5) . ?
C8 C9 1.361(6) . ?
C9 C10 1.420(7) . ?
C10 C11 1.408(5) . ?
C10 C12 1.445(6) . ?
C11 C11 1.443(8) 2_655 ?
C12 C12 1.346(10) 2_655 ?
C13 C14 1.386(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.402(5) . ?
C15 C16 1.406(4) . ?
C15 C20 1.548(4) . ?
C16 C17 1.415(4) . ?
C17 C18 1.399(4) . ?
C17 C24 1.542(4) . ?
C20 C23 1.517(6) . ?
C20 C21 1.518(6) . ?
C20 C22 1.526(6) . ?
C24 C27B 1.487(11) . ?
C24 C25A 1.504(5) . ?
C24 C26A 1.527(6) . ?
C24 C27A 1.566(6) . ?
C24 C25B 1.615(12) . ?
C24 C26B 1.640(12) . ?
C28 C29 1.393(5) . ?
C28 C33 1.400(5) . ?
C29 C30 1.396(5) . ?
C30 C31 1.401(5) . ?
C30 C39 1.545(5) . ?
C31 C32 1.412(5) . ?
C32 C33 1.397(5) . ?
C32 C35 1.552(5) . ?
C35 C37 1.534(7) . ?
C35 C38 1.548(5) . ?
C35 C36 1.551(6) . ?
C39 C42A 1.308(8) . ?
C39 C40B 1.412(11) . ?
C39 C41A 1.601(8) . ?
C39 C42B 1.674(9) . ?
C39 C41B 1.675(8) . ?
C39 C40A 1.714(12) . ?
Cu3 N8 2.006(2) 2 ?
Cu3 N8 2.006(2) . ?
Cu3 N7 2.015(3) 2 ?
Cu3 N7 2.015(3) . ?
O7 C142 1.394(4) . ?
O7 C145 1.445(4) . ?
O8 C157 1.397(4) . ?
O8 C160 1.439(5) . ?
N7 C131 1.338(4) . ?
N7 C127 1.371(4) . ?
N8 C137 1.345(4) . ?
N8 C133 1.369(3) . ?
C127 C128 1.410(5) . ?
C127 C127 1.450(6) 2 ?
C128 C129 1.403(6) . ?
C128 C132 1.443(5) . ?
C129 C130 1.363(6) . ?
C130 C131 1.418(5) . ?
C131 C139 1.485(5) . ?
C132 C132 1.347(8) 2 ?
C133 C134 1.410(4) . ?
C133 C133 1.443(5) 2 ?
C134 C135 1.422(4) . ?
C134 C138 1.437(4) . ?
C135 C136 1.376(4) . ?
C136 C137 1.422(4) . ?
C137 C154 1.491(4) . ?
C138 C138 1.359(6) 2 ?
C139 C144 1.396(5) . ?
C139 C140 1.398(4) . ?
C140 C141 1.385(4) . ?
C141 C142 1.425(4) . ?
C141 C146 1.551(5) . ?
C142 C143 1.407(5) . ?
C143 C144 1.402(5) . ?
C143 C150 1.555(5) . ?
C146 C148 1.532(5) . ?
C146 C149 1.535(5) . ?
C146 C147 1.550(4) . ?
C150 C151 1.521(5) . ?
C150 C153 1.541(6) . ?
C150 C152 1.549(5) . ?
C154 C155 1.376(4) . ?
C154 C159 1.399(4) . ?
C155 C156 1.413(4) . ?
C156 C157 1.404(5) . ?
C156 C161 1.550(5) . ?
C157 C158 1.417(5) . ?
C158 C159 1.392(4) . ?
C158 C165 1.536(5) . ?
C161 C164 1.545(6) . ?
C161 C162 1.546(6) . ?
C161 C163 1.546(5) . ?
C165 C168 1.538(6) . ?
C165 C167 1.545(6) . ?
C165 C166 1.557(6) . ?
Cu2 N5 2.016(2) . ?
Cu2 N4 2.022(2) . ?
Cu2 N3 2.030(2) . ?
Cu2 N6 2.034(2) . ?
O3 C58 1.386(4) . ?
O3 C61 1.436(5) . ?
O4 C73 1.394(3) . ?
O4 C76 1.454(4) . ?
O5 C100 1.386(3) . ?
O5 C103 1.462(4) . ?
O6 C115 1.392(4) . ?
O6 C118 1.449(4) . ?
N3 C43 1.349(4) . ?
N3 C54 1.374(4) . ?
N4 C52 1.348(3) . ?
N4 C53 1.367(3) . ?
N5 C85 1.346(3) . ?
N5 C96 1.371(3) . ?
N6 C94 1.349(3) . ?
N6 C95 1.372(4) . ?
C43 C44 1.424(4) . ?
C43 C55 1.487(4) . ?
C44 C45 1.362(5) . ?
C45 C46 1.408(4) . ?
C46 C54 1.415(4) . ?
C46 C47 1.447(5) . ?
C47 C48 1.354(5) . ?
C48 C49 1.436(4) . ?
C49 C50 1.415(4) . ?
C49 C53 1.418(4) . ?
C50 C51 1.374(4) . ?
C51 C52 1.409(4) . ?
C52 C70 1.489(4) . ?
C53 C54 1.444(4) . ?
C55 C60 1.394(4) . ?
C55 C56 1.399(4) . ?
C56 C57 1.401(5) . ?
C57 C58 1.414(5) . ?
C57 C62 1.547(4) . ?
C58 C59 1.420(5) . ?
C59 C60 1.394(5) . ?
C59 C66 1.554(5) . ?
C62 C65 1.531(6) . ?
C62 C64 1.533(6) . ?
C62 C63 1.550(5) . ?
C66 C69B 1.519(13) . ?
C66 C67B 1.531(14) . ?
C66 C69A 1.533(7) . ?
C66 C68A 1.543(6) . ?
C66 C67A 1.550(6) . ?
C66 C68B 1.623(15) . ?
C70 C75 1.397(4) . ?
C70 C71 1.397(4) . ?
C71 C72 1.392(4) . ?
C72 C73 1.420(4) . ?
C72 C77 1.557(4) . ?
C73 C74 1.405(4) . ?
C74 C75 1.395(4) . ?
C74 C81 1.549(4) . ?
C77 C79 1.535(5) . ?
C77 C78 1.546(5) . ?
C77 C80 1.548(4) . ?
C81 C83 1.528(5) . ?
C81 C82 1.532(5) . ?
C81 C84 1.547(5) . ?
C85 C86 1.409(4) . ?
C85 C97 1.487(4) . ?
C86 C87 1.371(4) . ?
C87 C88 1.416(4) . ?
C88 C96 1.412(4) . ?
C88 C89 1.430(4) . ?
C89 C90 1.360(4) . ?
C90 C91 1.436(4) . ?
C91 C95 1.404(4) . ?
C91 C92 1.416(4) . ?
C92 C93 1.359(4) . ?
C93 C94 1.412(4) . ?
C94 C112 1.489(4) . ?
C95 C96 1.447(4) . ?
C97 C98 1.395(4) . ?
C97 C102 1.398(4) . ?
C98 C99 1.398(4) . ?
C99 C100 1.424(4) . ?
C99 C104 1.545(4) . ?
C100 C101 1.420(4) . ?
C101 C102 1.392(4) . ?
C101 C108 1.560(4) . ?
C104 C105 1.535(5) . ?
C104 C106 1.541(5) . ?
C104 C107 1.549(5) . ?
C108 C109 1.536(5) . ?
C108 C110 1.548(5) . ?
C108 C111 1.549(4) . ?
C112 C113 1.398(4) . ?
C112 C117 1.401(4) . ?
C113 C114 1.390(4) . ?
C114 C115 1.420(4) . ?
C114 C119 1.551(4) . ?
C115 C116 1.415(4) . ?
C116 C117 1.391(4) . ?
C116 C123 1.554(4) . ?
C119 C122 1.515(5) . ?
C119 C120 1.546(5) . ?
C119 C121 1.555(5) . ?
C123 C125 1.547(5) . ?
C123 C126 1.549(4) . ?
C123 C124 1.550(5) . ?
P1 F3 1.574(3) . ?
P1 F2 1.597(3) . ?
P1 F4 1.600(3) . ?
P1 F6 1.603(3) . ?
P1 F1 1.608(3) . ?
P1 F5 1.616(3) . ?
P2 F7 1.546(3) . ?
P2 F11 1.588(3) . ?
P2 F9 1.588(2) . ?
P2 F8 1.593(2) . ?
P2 F12 1.595(3) . ?
P2 F10 1.605(2) . ?
O9 C174 1.428(6) . ?
O9 C175 1.433(7) . ?
C173 C174 1.479(8) . ?
C175 C176 1.486(9) . ?
O11 C182 1.141(12) . ?
O11 C183 1.645(9) . ?
C181 C182 1.547(17) . ?
C183 C184 1.261(11) . ?
O10 C178 1.382(6) . ?
O10 C179 1.409(7) . ?
C177 C178 1.494(8) . ?
C179 C180 1.570(10) . ?
N9 C169 1.128(9) . ?
C169 C170 1.481(10) . ?
C171 C172 1.328(15) . ?
C171 C1A 1.445(11) . ?
N10A C172 1.150(17) . ?
N10A N10A 1.89(3) 3 ?
N10B C1A 1.132(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N2 84.68(18) . 2_655 ?
N2 Cu1 N1 137.17(12) . 2_655 ?
N2 Cu1 N1 111.18(12) 2_655 2_655 ?
N2 Cu1 N1 111.17(12) . . ?
N2 Cu1 N1 137.17(12) 2_655 . ?
N1 Cu1 N1 84.46(14) 2_655 . ?
C16 O1 C19 114.2(2) . . ?
C31 O2 C34 110.9(4) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Cu1 130.9(2) . . ?
C1 N1 Cu1 109.7(2) . . ?
C7 N2 C11 118.1(3) . . ?
C7 N2 Cu1 131.5(2) . . ?
C11 N2 Cu1 109.7(3) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C1 117.74(19) . 2_655 ?
C2 C1 C1 119.4(2) . 2_655 ?
C1 C2 C3 117.4(3) . . ?
C1 C2 C6 119.6(4) . . ?
C3 C2 C6 123.0(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 120.4(3) . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C13 119.2(3) . . ?
C4 C5 C13 119.7(3) . . ?
C6 C6 C2 120.8(3) 2_655 . ?
N2 C7 C8 121.5(4) . . ?
N2 C7 C28 118.6(3) . . ?
C8 C7 C28 119.7(4) . . ?
C9 C8 C7 120.2(5) . . ?
C8 C9 C10 119.8(4) . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 C12 119.5(5) . . ?
C9 C10 C12 123.1(4) . . ?
N2 C11 C10 122.9(4) . . ?
N2 C11 C11 117.6(2) . 2_655 ?
C10 C11 C11 119.5(3) . 2_655 ?
C12 C12 C10 120.9(3) 2_655 . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 C5 120.6(3) . . ?
C18 C13 C5 120.8(3) . . ?
C13 C14 C15 122.6(3) . . ?
C14 C15 C16 116.7(3) . . ?
C14 C15 C20 119.5(3) . . ?
C16 C15 C20 123.8(3) . . ?
O1 C16 C15 119.6(2) . . ?
O1 C16 C17 118.1(2) . . ?
C15 C16 C17 122.2(3) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C24 120.6(2) . . ?
C16 C17 C24 122.7(2) . . ?
C13 C18 C17 122.5(3) . . ?
C23 C20 C21 106.7(5) . . ?
C23 C20 C22 109.2(5) . . ?
C21 C20 C22 109.0(4) . . ?
C23 C20 C15 112.7(3) . . ?
C21 C20 C15 109.8(3) . . ?
C22 C20 C15 109.4(3) . . ?
C25A C24 C26A 110.2(4) . . ?
C27B C24 C17 114.0(5) . . ?
C25A C24 C17 109.0(3) . . ?
C26A C24 C17 109.8(3) . . ?
C25A C24 C27A 109.2(4) . . ?
C26A C24 C27A 106.1(4) . . ?
C17 C24 C27A 112.5(3) . . ?
C27B C24 C25B 109.3(7) . . ?
C17 C24 C25B 115.4(5) . . ?
C27B C24 C26B 107.0(7) . . ?
C17 C24 C26B 109.6(5) . . ?
C25B C24 C26B 100.4(7) . . ?
C29 C28 C33 118.3(3) . . ?
C29 C28 C7 120.1(3) . . ?
C33 C28 C7 121.2(3) . . ?
C28 C29 C30 122.6(3) . . ?
C29 C30 C31 116.8(3) . . ?
C29 C30 C39 119.4(3) . . ?
C31 C30 C39 123.5(4) . . ?
C30 C31 O2 119.7(3) . . ?
C30 C31 C32 122.4(3) . . ?
O2 C31 C32 117.8(3) . . ?
C33 C32 C31 117.1(3) . . ?
C33 C32 C35 121.1(3) . . ?
C31 C32 C35 121.2(4) . . ?
C32 C33 C28 121.7(3) . . ?
C37 C35 C38 107.9(4) . . ?
C37 C35 C36 110.3(4) . . ?
C38 C35 C36 106.4(4) . . ?
C37 C35 C32 107.8(4) . . ?
C38 C35 C32 110.6(3) . . ?
C36 C35 C32 113.7(4) . . ?
C42A C39 C30 122.2(5) . . ?
C40B C39 C30 118.0(5) . . ?
C42A C39 C41A 120.6(6) . . ?
C30 C39 C41A 97.6(4) . . ?
C40B C39 C42B 109.2(6) . . ?
C30 C39 C42B 104.5(4) . . ?
C40B C39 C41B 106.9(6) . . ?
C30 C39 C41B 118.7(4) . . ?
C42B C39 C41B 97.1(5) . . ?
C42A C39 C40A 110.6(6) . . ?
C30 C39 C40A 104.7(4) . . ?
C41A C39 C40A 97.3(5) . . ?
N8 Cu3 N8 83.73(13) 2 . ?
N8 Cu3 N7 135.37(10) 2 2 ?
N8 Cu3 N7 112.42(10) . 2 ?
N8 Cu3 N7 112.42(10) 2 . ?
N8 Cu3 N7 135.37(10) . . ?
N7 Cu3 N7 85.58(14) 2 . ?
C142 O7 C145 112.2(2) . . ?
C157 O8 C160 112.9(3) . . ?
C131 N7 C127 118.8(3) . . ?
C131 N7 Cu3 131.7(2) . . ?
C127 N7 Cu3 109.1(2) . . ?
C137 N8 C133 118.6(2) . . ?
C137 N8 Cu3 129.46(19) . . ?
C133 N8 Cu3 111.17(18) . . ?
N7 C127 C128 122.9(3) . . ?
N7 C127 C127 117.90(17) . 2 ?
C128 C127 C127 119.1(2) . 2 ?
C129 C128 C127 116.9(3) . . ?
C129 C128 C132 123.0(3) . . ?
C127 C128 C132 120.1(3) . . ?
C130 C129 C128 120.1(4) . . ?
C129 C130 C131 120.4(4) . . ?
N7 C131 C130 120.8(3) . . ?
N7 C131 C139 120.7(3) . . ?
C130 C131 C139 118.5(3) . . ?
C132 C132 C128 120.8(2) 2 . ?
N8 C133 C134 123.8(2) . . ?
N8 C133 C133 116.60(15) . 2 ?
C134 C133 C133 119.58(16) . 2 ?
C133 C134 C135 116.3(3) . . ?
C133 C134 C138 119.2(3) . . ?
C135 C134 C138 124.5(3) . . ?
C136 C135 C134 119.8(3) . . ?
C135 C136 C137 120.2(3) . . ?
N8 C137 C136 121.0(3) . . ?
N8 C137 C154 117.3(3) . . ?
C136 C137 C154 121.6(3) . . ?
C138 C138 C134 120.99(16) 2 . ?
C144 C139 C140 118.3(3) . . ?
C144 C139 C131 119.4(3) . . ?
C140 C139 C131 121.9(3) . . ?
C141 C140 C139 122.4(3) . . ?
C140 C141 C142 116.7(3) . . ?
C140 C141 C146 121.5(3) . . ?
C142 C141 C146 121.6(3) . . ?
O7 C142 C143 120.1(3) . . ?
O7 C142 C141 117.0(3) . . ?
C143 C142 C141 122.9(3) . . ?
C144 C143 C142 116.0(3) . . ?
C144 C143 C150 117.3(3) . . ?
C142 C143 C150 126.7(3) . . ?
C139 C144 C143 122.9(3) . . ?
C148 C146 C149 106.9(3) . . ?
C148 C146 C147 110.0(3) . . ?
C149 C146 C147 106.6(3) . . ?
C148 C146 C141 113.1(3) . . ?
C149 C146 C141 111.6(3) . . ?
C147 C146 C141 108.5(3) . . ?
C151 C150 C153 109.0(4) . . ?
C151 C150 C152 108.9(3) . . ?
C153 C150 C152 104.4(3) . . ?
C151 C150 C143 110.3(3) . . ?
C153 C150 C143 108.7(3) . . ?
C152 C150 C143 115.2(3) . . ?
C155 C154 C159 118.5(3) . . ?
C155 C154 C137 121.7(3) . . ?
C159 C154 C137 119.6(3) . . ?
C154 C155 C156 122.7(3) . . ?
C157 C156 C155 116.3(3) . . ?
C157 C156 C161 126.0(3) . . ?
C155 C156 C161 117.8(3) . . ?
O8 C157 C156 120.3(3) . . ?
O8 C157 C158 116.9(3) . . ?
C156 C157 C158 122.7(3) . . ?
C159 C158 C157 116.5(3) . . ?
C159 C158 C165 121.7(3) . . ?
C157 C158 C165 121.5(3) . . ?
C158 C159 C154 122.5(3) . . ?
C164 C161 C162 108.8(4) . . ?
C164 C161 C163 104.6(3) . . ?
C162 C161 C163 110.2(3) . . ?
C164 C161 C156 108.7(3) . . ?
C162 C161 C156 110.0(3) . . ?
C163 C161 C156 114.3(3) . . ?
C158 C165 C168 111.0(3) . . ?
C158 C165 C167 113.3(4) . . ?
C168 C165 C167 106.7(4) . . ?
C158 C165 C166 108.5(3) . . ?
C168 C165 C166 107.4(4) . . ?
C167 C165 C166 109.6(3) . . ?
N5 Cu2 N4 136.04(9) . . ?
N5 Cu2 N3 110.79(9) . . ?
N4 Cu2 N3 84.63(10) . . ?
N5 Cu2 N6 84.34(9) . . ?
N4 Cu2 N6 111.15(9) . . ?
N3 Cu2 N6 139.06(9) . . ?
C58 O3 C61 113.1(3) . . ?
C73 O4 C76 112.3(2) . . ?
C100 O5 C103 112.1(2) . . ?
C115 O6 C118 112.5(3) . . ?
C43 N3 C54 118.7(2) . . ?
C43 N3 Cu2 131.3(2) . . ?
C54 N3 Cu2 109.50(17) . . ?
C52 N4 C53 118.9(2) . . ?
C52 N4 Cu2 130.64(19) . . ?
C53 N4 Cu2 109.74(18) . . ?
C85 N5 C96 118.3(2) . . ?
C85 N5 Cu2 130.76(19) . . ?
C96 N5 Cu2 110.51(17) . . ?
C94 N6 C95 118.3(2) . . ?
C94 N6 Cu2 131.30(19) . . ?
C95 N6 Cu2 109.73(16) . . ?
N3 C43 C44 120.7(3) . . ?
N3 C43 C55 119.4(3) . . ?
C44 C43 C55 119.8(3) . . ?
C45 C44 C43 120.7(3) . . ?
C44 C45 C46 119.7(3) . . ?
C45 C46 C54 117.4(3) . . ?
C45 C46 C47 123.6(3) . . ?
C54 C46 C47 119.0(3) . . ?
C48 C47 C46 121.3(3) . . ?
C47 C48 C49 120.7(3) . . ?
C50 C49 C53 117.1(3) . . ?
C50 C49 C48 123.1(3) . . ?
C53 C49 C48 119.8(3) . . ?
C51 C50 C49 119.4(3) . . ?
C50 C51 C52 120.7(3) . . ?
N4 C52 C51 121.0(3) . . ?
N4 C52 C70 118.9(2) . . ?
C51 C52 C70 119.9(2) . . ?
N4 C53 C49 122.8(3) . . ?
N4 C53 C54 118.0(3) . . ?
C49 C53 C54 119.1(3) . . ?
N3 C54 C46 122.7(3) . . ?
N3 C54 C53 117.6(2) . . ?
C46 C54 C53 119.7(3) . . ?
C60 C55 C56 118.2(3) . . ?
C60 C55 C43 120.6(3) . . ?
C56 C55 C43 120.8(3) . . ?
C55 C56 C57 122.6(3) . . ?
C56 C57 C58 116.5(3) . . ?
C56 C57 C62 120.5(3) . . ?
C58 C57 C62 122.8(3) . . ?
O3 C58 C57 118.7(3) . . ?
O3 C58 C59 119.2(3) . . ?
C57 C58 C59 122.0(3) . . ?
C60 C59 C58 116.9(3) . . ?
C60 C59 C66 119.8(3) . . ?
C58 C59 C66 122.9(3) . . ?
C59 C60 C55 122.4(3) . . ?
C65 C62 C64 107.4(3) . . ?
C65 C62 C57 110.6(3) . . ?
C64 C62 C57 112.9(3) . . ?
C65 C62 C63 106.3(3) . . ?
C64 C62 C63 109.5(4) . . ?
C57 C62 C63 109.8(3) . . ?
C69B C66 C67B 110.9(8) . . ?
C69A C66 C68A 110.7(5) . . ?
C69A C66 C67A 107.3(4) . . ?
C68A C66 C67A 107.2(4) . . ?
C69B C66 C59 109.6(5) . . ?
C67B C66 C59 108.8(5) . . ?
C69A C66 C59 113.7(3) . . ?
C68A C66 C59 107.7(3) . . ?
C67A C66 C59 110.2(3) . . ?
C69B C66 C68B 106.2(9) . . ?
C67B C66 C68B 106.2(9) . . ?
C59 C66 C68B 115.1(6) . . ?
C75 C70 C71 118.4(2) . . ?
C75 C70 C52 120.0(2) . . ?
C71 C70 C52 121.3(2) . . ?
C72 C71 C70 122.0(3) . . ?
C71 C72 C73 116.9(2) . . ?
C71 C72 C77 121.1(3) . . ?
C73 C72 C77 121.6(2) . . ?
O4 C73 C74 119.5(3) . . ?
O4 C73 C72 118.1(2) . . ?
C74 C73 C72 122.4(3) . . ?
C75 C74 C73 116.7(2) . . ?
C75 C74 C81 119.7(2) . . ?
C73 C74 C81 123.5(3) . . ?
C74 C75 C70 122.6(2) . . ?
C79 C77 C78 106.8(3) . . ?
C79 C77 C80 109.3(3) . . ?
C78 C77 C80 107.9(3) . . ?
C79 C77 C72 114.4(3) . . ?
C78 C77 C72 110.6(2) . . ?
C80 C77 C72 107.7(2) . . ?
C83 C81 C82 107.2(3) . . ?
C83 C81 C84 105.6(3) . . ?
C82 C81 C84 109.5(4) . . ?
C83 C81 C74 110.9(3) . . ?
C82 C81 C74 113.4(3) . . ?
C84 C81 C74 109.9(3) . . ?
N5 C85 C86 121.3(3) . . ?
N5 C85 C97 118.6(2) . . ?
C86 C85 C97 120.0(2) . . ?
C87 C86 C85 120.5(3) . . ?
C86 C87 C88 119.7(3) . . ?
C96 C88 C87 116.6(3) . . ?
C96 C88 C89 119.8(3) . . ?
C87 C88 C89 123.6(3) . . ?
C90 C89 C88 120.7(3) . . ?
C89 C90 C91 120.7(3) . . ?
C95 C91 C92 117.3(3) . . ?
C95 C91 C90 120.0(3) . . ?
C92 C91 C90 122.7(3) . . ?
C93 C92 C91 119.1(3) . . ?
C92 C93 C94 121.3(3) . . ?
N6 C94 C93 120.7(3) . . ?
N6 C94 C112 119.2(2) . . ?
C93 C94 C112 120.0(2) . . ?
N6 C95 C91 123.2(2) . . ?
N6 C95 C96 117.6(2) . . ?
C91 C95 C96 119.2(3) . . ?
N5 C96 C88 123.4(2) . . ?
N5 C96 C95 117.4(2) . . ?
C88 C96 C95 119.2(2) . . ?
C98 C97 C102 118.8(3) . . ?
C98 C97 C85 120.4(3) . . ?
C102 C97 C85 120.4(2) . . ?
C97 C98 C99 122.3(3) . . ?
C98 C99 C100 116.8(3) . . ?
C98 C99 C104 120.4(3) . . ?
C100 C99 C104 122.6(3) . . ?
O5 C100 C101 119.3(3) . . ?
O5 C100 C99 119.1(3) . . ?
C101 C100 C99 121.5(3) . . ?
C102 C101 C100 117.2(3) . . ?
C102 C101 C108 120.3(3) . . ?
C100 C101 C108 121.8(3) . . ?
C101 C102 C97 122.0(3) . . ?
C105 C104 C106 108.0(3) . . ?
C105 C104 C99 110.7(3) . . ?
C106 C104 C99 112.9(3) . . ?
C105 C104 C107 106.5(3) . . ?
C106 C104 C107 109.0(3) . . ?
C99 C104 C107 109.5(3) . . ?
C109 C108 C110 107.1(3) . . ?
C109 C108 C111 107.6(3) . . ?
C110 C108 C111 108.5(3) . . ?
C109 C108 C101 111.5(3) . . ?
C110 C108 C101 115.7(3) . . ?
C111 C108 C101 106.2(3) . . ?
C113 C112 C117 118.3(3) . . ?
C113 C112 C94 119.8(2) . . ?
C117 C112 C94 121.7(2) . . ?
C114 C113 C112 122.6(3) . . ?
C113 C114 C115 116.4(3) . . ?
C113 C114 C119 120.5(3) . . ?
C115 C114 C119 122.6(3) . . ?
O6 C115 C116 119.1(3) . . ?
O6 C115 C114 118.5(3) . . ?
C116 C115 C114 122.3(3) . . ?
C117 C116 C115 116.9(3) . . ?
C117 C116 C123 121.2(3) . . ?
C115 C116 C123 121.6(3) . . ?
C116 C117 C112 122.2(3) . . ?
C122 C119 C120 107.1(3) . . ?
C122 C119 C114 114.8(3) . . ?
C120 C119 C114 111.7(3) . . ?
C122 C119 C121 111.4(3) . . ?
C120 C119 C121 103.9(3) . . ?
C114 C119 C121 107.4(3) . . ?
C125 C123 C126 109.5(3) . . ?
C125 C123 C124 107.7(3) . . ?
C126 C123 C124 106.3(3) . . ?
C125 C123 C116 114.2(3) . . ?
C126 C123 C116 107.9(2) . . ?
C124 C123 C116 110.9(3) . . ?
F3 P1 F2 91.05(17) . . ?
F3 P1 F4 89.43(18) . . ?
F2 P1 F4 178.84(16) . . ?
F3 P1 F6 92.20(19) . . ?
F2 P1 F6 89.57(15) . . ?
F4 P1 F6 91.47(17) . . ?
F3 P1 F1 178.33(18) . . ?
F2 P1 F1 90.14(13) . . ?
F4 P1 F1 89.36(15) . . ?
F6 P1 F1 88.97(15) . . ?
F3 P1 F5 90.2(2) . . ?
F2 P1 F5 89.68(15) . . ?
F4 P1 F5 89.25(16) . . ?
F6 P1 F5 177.53(17) . . ?
F1 P1 F5 88.68(15) . . ?
F7 P2 F11 93.5(3) . . ?
F7 P2 F9 177.9(2) . . ?
F11 P2 F9 88.59(15) . . ?
F7 P2 F8 89.08(15) . . ?
F11 P2 F8 89.67(13) . . ?
F9 P2 F8 90.32(13) . . ?
F7 P2 F12 89.6(3) . . ?
F11 P2 F12 176.9(2) . . ?
F9 P2 F12 88.36(18) . . ?
F8 P2 F12 89.97(13) . . ?
F7 P2 F10 91.99(16) . . ?
F11 P2 F10 89.61(15) . . ?
F9 P2 F10 88.63(14) . . ?
F8 P2 F10 178.74(14) . . ?
F12 P2 F10 90.70(16) . . ?
C174 O9 C175 114.8(5) . . ?
O9 C174 C173 110.7(5) . . ?
O9 C175 C176 111.6(5) . . ?
C182 O11 C183 125.1(10) . . ?
O11 C182 C181 115.0(10) . . ?
C184 C183 O11 110.1(9) . . ?
C178 O10 C179 112.4(5) . . ?
O10 C178 C177 113.9(5) . . ?
O10 C179 C180 109.0(6) . . ?
N9 C169 C170 178.0(9) . . ?
C172 N10A N10A 148.8(14) . 3 ?
N10A C172 C171 175.9(12) . . ?
N10B C1A C171 176.1(9) . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.065

