# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 2457336'
loop_
_audit_author_name
_audit_author_address
'Zhuoliang Ying'
;The University of Hong Kong (HKU)
Hong Kong
;
_audit_update_record             
;
2025-06-07 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        CuN3_Complex
_chemical_formula_moiety         'C118 H141 Cu N5 O7, F6 P, 3(C2 H3 N)'
_chemical_formula_sum            'C124 H150 Cu F6 N8 O7 P'
_chemical_formula_weight         2073.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   34.636(7)
_cell_length_b                   16.348(3)
_cell_length_c                   20.073(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.404(5)
_cell_angle_gamma                90
_cell_volume                     11356(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      49
_cell_measurement_theta_min      2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18427
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.499
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         1.378
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14531
_reflns_number_total             18427
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0168(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         18427
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.1500
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+107.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3263
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.731(3)
 0.269(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C03G-C03I
 1.5 with sigma of 0.01
 C03B-C03D
 1.5 with sigma of 0.02
 C03N-C03P
 1.5 with sigma of 0.02
 C03P-C03N
 1.5 with sigma of 0.02
 C03N-C03M
 1.5 with sigma of 0.01
 C03H-C03B
 1.5 with sigma of 0.02
 C028-C01Y
 1.5 with sigma of 0.02
 C02L-C034
 1.5 with sigma of 0.02
 C03G-C01Z
 1.5 with sigma of 0.02
 C00T-C02Z
 1.5 with sigma of 0.02
4. Rigid bond restraints
 C01L, C042
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C03Y) = Uanis(C042)
Uanis(C03X) = Uanis(C03S)
Uanis(C03W) = Uanis(C02Q)
Uanis(C041) = Uanis(C01L)
6. Others
 Fixed Z: C041(0.51031)
7.a Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C015(H01C,H01D), C01K(H01N,H01O), C01Q(H01Q,H01R), C01Y(H01X,
 H01Y), C023(H02A,H02B), C025(H02C,H02D), C028(H02E,H02F), C02A(H02G,H02H),
 C02B(H02I,H02J), C02I(H02P,H02Q), C02J(H02R,H02S), C02K(H02T,H02U), C02L(H02V,
 H02W), C02R(H1,H), C02S(H2,HA), C02Y(H6,HB), C032(H03A,H03B), C034(H03C,H03D),
 C03F(H03K,H03L)
7.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00P(H00P), C00S(H00S), C00U(H00U), C00V(H00V), C00Y(H00Y),
 C014(H014), C016(H016), C019(H019), C01A(H01E), C01B(H01F), C01C(H01G),
 C01D(H01H), C01F(H01I), C01G(H01J), C01H(H01K), C01I(H01L), C01J(H01M),
 C01M(H01P), C01R(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C020(H020), C022(H022), C024(H024), C027(H027), C029(H029), C02C(H02K),
 C02D(H02L), C02E(H02M), C02F(H02N), C02H(H02O), C02M(H02X), C02N(H02Y),
 C02O(H02Z), C02P(H02), C02U(H3), C02V(H4), C02W(H5), C030(H030), C031(H031),
 C035(H035), C036(H036), C038(H038), C039(H039)
7.c Idealised Me refined as rotating group:
 C03C(H14,HC,HD), C03D(H03E,H03F,H03G), C03E(H03H,H03I,H03J), C03H(H03M,H03N,
 H03O), C03I(H03P,H03Q,H03R), C03J(H03S,H03T,H03U), C03K(H03V,H03W,H03X),
 C03L(H03Y,HE,HF), C03M(H03Z,HG,HH), C03O(H03,HI,HJ), C03P(H7,HK,HL), C03Q(H8,
 HM,HN), C03R(H9,HO,HP), C03S(H10,HQ,HR), C03V(H15,HS,HT), C03W(H11,HU,HV),
 C03X(H12,HW,HX), C03Y(H13,HY,HZ), C041(H04A,H04B,H04C), C042(H04D,H04E,H04F),
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.56676(4) 0.11906(6) 0.48892(5) 0.0325(4) Uani 1 1 d . . . . .
P002 P 0.57579(10) 0.62328(17) 0.47634(17) 0.0542(9) Uani 1 1 d . . . . .
O003 O 0.61327(19) 0.1789(4) 0.4091(3) 0.0342(15) Uani 1 1 d . . . . .
O004 O 0.5731(2) 0.3977(4) 0.2508(3) 0.0460(18) Uani 1 1 d . . . . .
O005 O 0.6259(2) 0.5812(4) 0.8605(3) 0.0428(17) Uani 1 1 d . . . . .
O006 O 0.7228(2) 0.1787(5) 0.3182(3) 0.0445(18) Uani 1 1 d . . . . .
N007 N 0.5533(3) 0.3545(4) 0.5365(4) 0.0354(19) Uani 1 1 d . . . . .
N008 N 0.5642(2) 0.2340(4) 0.4990(3) 0.0300(17) Uani 1 1 d . . . . .
O009 O 0.7041(2) 0.4323(4) 0.4313(3) 0.0460(18) Uani 1 1 d . . . . .
O00A O 0.4707(2) 0.0960(4) 0.3257(3) 0.0431(18) Uani 1 1 d . . . . .
O00B O 0.6766(2) 0.1329(4) 0.6260(3) 0.0465(18) Uani 1 1 d . . . . .
F00C F 0.6007(2) 0.5597(4) 0.5213(4) 0.074(2) Uani 1 1 d . . . . .
F00D F 0.5397(2) 0.6066(5) 0.5193(4) 0.083(2) Uani 1 1 d . . . . .
F00E F 0.5628(4) 0.5503(4) 0.4283(4) 0.107(4) Uani 1 1 d . . . . .
N00F N 0.5397(2) 0.0223(5) 0.4483(4) 0.0344(18) Uani 1 1 d . . . . .
N00G N 0.5468(3) 0.2746(5) 0.5481(4) 0.0374(19) Uani 1 1 d . . . . .
N00H N 0.5993(2) 0.0306(5) 0.5346(4) 0.0362(19) Uani 1 1 d . . . . .
F00I F 0.5517(3) 0.6839(4) 0.4296(4) 0.082(2) Uani 1 1 d . . . . .
C00J C 0.6564(3) 0.6129(6) 0.8955(4) 0.034(2) Uani 1 1 d . . . . .
C00K C 0.7402(3) 0.8986(6) 1.1472(5) 0.036(2) Uani 1 1 d . . . . .
C00L C 0.9272(3) 0.0128(7) 0.5369(5) 0.042(3) Uani 1 1 d . . . . .
H00L H 0.942781 0.009516 0.576814 0.051 Uiso 1 1 calc R U . . .
C00M C 0.7590(3) 0.1740(6) 0.3486(5) 0.038(2) Uani 1 1 d . . . . .
C00N C 0.5881(3) -0.0457(6) 0.5191(4) 0.032(2) Uani 1 1 d . . . . .
C00O C 0.5537(3) -0.0496(5) 0.4715(5) 0.036(2) Uani 1 1 d . . . . .
C00P C 0.7972(3) 0.6597(6) 0.9069(4) 0.034(2) Uani 1 1 d . . . . .
H00P H 0.788213 0.605135 0.911347 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.5820(3) 0.2896(5) 0.4605(4) 0.030(2) Uani 1 1 d . . . . .
C00R C 0.8036(3) 0.4987(6) 1.1402(5) 0.039(2) Uani 1 1 d . . . . .
C00S C 0.5742(3) 0.3666(5) 0.4846(4) 0.029(2) Uani 1 1 d . . . . .
H00S H 0.582211 0.417614 0.467246 0.035 Uiso 1 1 calc R U . . .
C00T C 0.8900(3) 0.0963(5) 0.4578(5) 0.036(2) Uani 1 1 d D . . . .
C00U C 0.8116(3) 0.5929(6) 1.0466(4) 0.037(2) Uani 1 1 d . . . . .
H00U H 0.827522 0.612045 1.012436 0.044 Uiso 1 1 calc R U . . .
C00V C 0.6679(3) 0.6933(6) 0.8938(5) 0.038(2) Uani 1 1 d . . . . .
H00V H 0.653554 0.731580 0.867150 0.046 Uiso 1 1 calc R U . . .
C00W C 0.5091(3) 0.0212(6) 0.4054(4) 0.033(2) Uani 1 1 d . . . . .
C00X C 0.9068(3) 0.2069(6) 0.3768(5) 0.037(2) Uani 1 1 d . . . . .
C00Y C 0.8211(3) 0.6795(7) 0.8559(5) 0.041(2) Uani 1 1 d . . . . .
H00Y H 0.828583 0.637419 0.826530 0.049 Uiso 1 1 calc R U . . .
C00Z C 0.7589(3) 0.6949(5) 1.0094(4) 0.031(2) Uani 1 1 d . . . . .
C010 C 0.9186(3) -0.0598(6) 0.5019(5) 0.038(2) Uani 1 1 d . . . . .
C011 C 0.7862(3) 0.7203(6) 0.9524(4) 0.034(2) Uani 1 1 d . . . . .
C012 C 0.8608(3) 0.7802(7) 0.7891(5) 0.046(3) Uani 1 1 d . . . . .
C013 C 0.5691(3) 0.4336(5) 0.6378(4) 0.032(2) Uani 1 1 d . . . . .
H01A H 0.577438 0.382332 0.660421 0.039 Uiso 1 1 calc R U . . .
H01B H 0.591840 0.457207 0.616510 0.039 Uiso 1 1 calc R U . . .
C014 C 0.7004(3) 0.7187(6) 0.9311(4) 0.038(2) Uani 1 1 d . . . . .
H014 H 0.708342 0.774271 0.928763 0.045 Uiso 1 1 calc R U . . .
C015 C 0.5707(3) 0.5871(6) 0.7843(5) 0.038(2) Uani 1 1 d . . . . .
H01C H 0.557772 0.550916 0.816076 0.046 Uiso 1 1 calc R U . . .
H01D H 0.550954 0.624886 0.764705 0.046 Uiso 1 1 calc R U . . .
C016 C 0.8948(3) -0.0511(6) 0.4445(5) 0.037(2) Uani 1 1 d . . . . .
H016 H 0.887544 -0.098151 0.419190 0.045 Uiso 1 1 calc R U . . .
C017 C 0.5434(3) 0.3469(6) 0.2677(4) 0.033(2) Uani 1 1 d . . . . .
C018 C 0.8806(3) 0.2470(6) 0.4847(5) 0.038(2) Uani 1 1 d . . . . .
C019 C 0.7821(3) 0.8040(6) 1.0918(5) 0.041(2) Uani 1 1 d . . . . .
H019 H 0.807506 0.784175 1.086134 0.049 Uiso 1 1 calc R U . . .
C01A C 0.7670(3) 0.5364(7) 1.1481(5) 0.041(2) Uani 1 1 d . . . . .
H01E H 0.750936 0.517539 1.182018 0.050 Uiso 1 1 calc R U . . .
C01B C 0.8252(3) 0.5287(7) 1.0885(5) 0.041(2) Uani 1 1 d . . . . .
H01F H 0.849752 0.505287 1.081194 0.049 Uiso 1 1 calc R U . . .
C01C C 0.8067(3) 0.1357(6) 0.4320(5) 0.038(2) Uani 1 1 d . . . . .
H01G H 0.812761 0.108790 0.473074 0.046 Uiso 1 1 calc R U . . .
C01D C 0.7988(4) 0.7995(7) 0.9407(5) 0.050(3) Uani 1 1 d . . . . .
H01H H 0.791517 0.842202 0.969715 0.060 Uiso 1 1 calc R U . . .
C01E C 0.4848(3) 0.2360(6) 0.2909(5) 0.043(3) Uani 1 1 d . . . . .
C01F C 0.6779(3) 0.5568(6) 0.9341(5) 0.037(2) Uani 1 1 d . . . . .
H01I H 0.670684 0.500752 0.934131 0.045 Uiso 1 1 calc R U . . .
C01G C 0.7693(3) 0.1345(6) 0.4078(5) 0.042(2) Uani 1 1 d . . . . .
H01J H 0.750196 0.106477 0.431676 0.050 Uiso 1 1 calc R U . . .
C01H C 0.5201(3) 0.3580(6) 0.3220(5) 0.043(3) Uani 1 1 d . . . . .
H01K H 0.523363 0.404563 0.349944 0.051 Uiso 1 1 calc R U . . .
C01I C 0.5375(3) 0.2808(6) 0.2245(4) 0.039(2) Uani 1 1 d . . . . .
H01L H 0.553604 0.272767 0.187806 0.047 Uiso 1 1 calc R U . . .
C01J C 0.7104(3) 0.5831(6) 0.9730(5) 0.034(2) Uani 1 1 d . . . . .
H01M H 0.724582 0.545017 1.000018 0.041 Uiso 1 1 calc R U . . .
C01K C 0.6511(3) 0.4519(7) 0.2887(5) 0.042(3) Uani 1 1 d . . . . .
H01N H 0.652622 0.414525 0.250136 0.051 Uiso 1 1 calc R U . . .
H01O H 0.646425 0.418118 0.328514 0.051 Uiso 1 1 calc R U . . .
C01L C 0.9344(4) -0.1419(9) 0.5246(8) 0.078(3) Uani 1 1 d . U . . .
C01M C 0.6390(3) -0.1031(7) 0.5880(5) 0.044(3) Uani 1 1 d . . . . .
H01P H 0.652727 -0.148759 0.606226 0.053 Uiso 1 1 calc R U . . .
C01N C 0.6888(3) 0.2719(7) 0.5895(5) 0.044(3) Uani 1 1 d . . . . .
C01O C 0.8345(3) 0.7584(6) 0.8457(4) 0.038(2) Uani 1 1 d . . . . .
C01P C 0.7506(3) 0.7674(6) 1.0563(4) 0.038(2) Uani 1 1 d . . . . .
C01Q C 0.6814(3) 0.5069(6) 0.4245(5) 0.043(3) Uani 1 1 d . . . . .
H01Q H 0.686644 0.542918 0.463530 0.052 Uiso 1 1 calc R U . . .
H01R H 0.653511 0.493793 0.421811 0.052 Uiso 1 1 calc R U . . .
C01R C 0.7547(3) 0.5995(6) 1.1076(5) 0.037(2) Uani 1 1 d . . . . .
H01S H 0.730689 0.624868 1.115979 0.045 Uiso 1 1 calc R U . . .
C01S C 0.8362(3) 0.1738(6) 0.3999(5) 0.038(2) Uani 1 1 d . . . . .
C01T C 0.5051(3) -0.1233(6) 0.4110(5) 0.042(2) Uani 1 1 d . . . . .
H01T H 0.493130 -0.173555 0.398389 0.050 Uiso 1 1 calc R U . . .
C01U C 0.4896(3) -0.0502(6) 0.3853(5) 0.038(2) Uani 1 1 d . . . . .
H01U H 0.467342 -0.049191 0.356048 0.045 Uiso 1 1 calc R U . . .
C01V C 0.9315(3) 0.3145(8) 0.3067(6) 0.053(3) Uani 1 1 d . . . . .
H01V H 0.930310 0.369883 0.292326 0.064 Uiso 1 1 calc R U . . .
C01W C 0.7878(3) 0.2088(6) 0.3121(5) 0.042(3) Uani 1 1 d . . . . .
H01W H 0.781618 0.231170 0.269342 0.051 Uiso 1 1 calc R U . . .
N01X N 0.6602(4) -0.2096(7) 0.7303(5) 0.063(3) Uani 1 1 d . . . . .
C01Y C 0.6543(3) 0.1689(6) 0.3140(5) 0.033(2) Uani 1 1 d D . . . .
H01X H 0.653319 0.229159 0.309054 0.039 Uiso 1 1 calc R U . . .
H01Y H 0.655083 0.144698 0.268888 0.039 Uiso 1 1 calc R U . . .
C01Z C 0.9588(3) 0.2646(8) 0.2799(5) 0.050(3) Uani 1 1 d D . . . .
C020 C 0.7763(3) 0.8683(6) 1.1345(5) 0.036(2) Uani 1 1 d . . . . .
H020 H 0.798185 0.892940 1.156310 0.043 Uiso 1 1 calc R U . . .
C021 C 0.7217(3) 0.6649(6) 0.9719(4) 0.035(2) Uani 1 1 d . . . . .
C022 C 0.6074(3) -0.1152(6) 0.5439(5) 0.043(3) Uani 1 1 d . . . . .
H022 H 0.599281 -0.168583 0.531044 0.052 Uiso 1 1 calc R U . . .
C023 C 0.6169(4) 0.5088(7) 0.2766(5) 0.049(3) Uani 1 1 d . . . . .
H02A H 0.620793 0.558640 0.304059 0.059 Uiso 1 1 calc R U . . .
H02B H 0.615634 0.525608 0.229133 0.059 Uiso 1 1 calc R U . . .
C024 C 0.7144(3) 0.7981(6) 1.0682(5) 0.038(2) Uani 1 1 d . . . . .
H024 H 0.692516 0.774837 1.045334 0.046 Uiso 1 1 calc R U . . .
C025 C 0.5553(3) 0.4925(6) 0.6887(5) 0.041(2) Uani 1 1 d . . . . .
H02C H 0.538780 0.462552 0.719641 0.049 Uiso 1 1 calc R U . . .
H02D H 0.538924 0.534365 0.665691 0.049 Uiso 1 1 calc R U . . .
F026 F 0.6121(3) 0.6384(6) 0.4331(6) 0.132(5) Uani 1 1 d . . . . .
C027 C 0.6664(3) 0.3420(7) 0.5842(5) 0.045(3) Uani 1 1 d . . . . .
H027 H 0.647798 0.351912 0.616620 0.054 Uiso 1 1 calc R U . . .
C028 C 0.6908(3) 0.1451(6) 0.3545(5) 0.041(2) Uani 1 1 d D . . . .
H02E H 0.690502 0.168530 0.399997 0.049 Uiso 1 1 calc R U . . .
H02F H 0.693000 0.084873 0.358119 0.049 Uiso 1 1 calc R U . . .
C029 C 0.9591(3) 0.1853(8) 0.3022(5) 0.051(3) Uani 1 1 d . . . . .
H029 H 0.977092 0.148278 0.284300 0.062 Uiso 1 1 calc R U . . .
C02A C 0.5869(3) 0.5353(6) 0.7291(5) 0.039(2) Uani 1 1 d . . . . .
H02G H 0.601724 0.570724 0.699317 0.046 Uiso 1 1 calc R U . . .
H02H H 0.604889 0.494072 0.748930 0.046 Uiso 1 1 calc R U . . .
C02B C 0.6860(3) 0.2139(6) 0.6468(5) 0.046(3) Uani 1 1 d . . . . .
H02I H 0.710972 0.213151 0.672636 0.055 Uiso 1 1 calc R U . . .
H02J H 0.665971 0.233760 0.676664 0.055 Uiso 1 1 calc R U . . .
C02C C 0.9340(3) 0.1559(8) 0.3505(5) 0.046(3) Uani 1 1 d . . . . .
H02K H 0.935800 0.100647 0.364977 0.055 Uiso 1 1 calc R U . . .
C02D C 0.9141(3) 0.0875(6) 0.5163(5) 0.039(2) Uani 1 1 d . . . . .
H02L H 0.921321 0.134603 0.541631 0.046 Uiso 1 1 calc R U . . .
C02E C 0.8522(4) 0.3367(7) 0.5682(6) 0.051(3) Uani 1 1 d . . . . .
H02M H 0.829699 0.354672 0.589357 0.061 Uiso 1 1 calc R U . . .
C02F C 0.8488(3) 0.2756(6) 0.5192(5) 0.044(3) Uani 1 1 d . . . . .
H02N H 0.824077 0.252679 0.509042 0.053 Uiso 1 1 calc R U . . .
C02G C 0.7760(3) 0.6284(6) 1.0540(4) 0.031(2) Uani 1 1 d . . . . .
C02H C 0.7090(3) 0.8625(6) 1.1130(5) 0.039(2) Uani 1 1 d . . . . .
H02O H 0.683638 0.881696 1.119948 0.047 Uiso 1 1 calc R U . . .
C02I C 0.6187(3) 0.1404(6) 0.3465(5) 0.040(2) Uani 1 1 d . . . . .
H02P H 0.595921 0.151562 0.316379 0.047 Uiso 1 1 calc R U . . .
H02Q H 0.620299 0.080473 0.353263 0.047 Uiso 1 1 calc R U . . .
C02J C 0.4969(3) 0.1059(6) 0.3805(5) 0.039(2) Uani 1 1 d . . . . .
H02R H 0.484478 0.136541 0.416363 0.047 Uiso 1 1 calc R U . . .
H02S H 0.519761 0.137057 0.366948 0.047 Uiso 1 1 calc R U . . .
C02K C 0.4541(3) 0.1742(6) 0.3059(5) 0.045(3) Uani 1 1 d . . . . .
H02T H 0.438296 0.195236 0.342085 0.053 Uiso 1 1 calc R U . . .
H02U H 0.436843 0.166533 0.265754 0.053 Uiso 1 1 calc R U . . .
C02L C 0.6931(3) 0.5492(6) 0.3611(5) 0.045(3) Uani 1 1 d D . . . .
H02V H 0.720190 0.568050 0.367251 0.054 Uiso 1 1 calc R U . . .
H02W H 0.676655 0.598104 0.353710 0.054 Uiso 1 1 calc R U . . .
C02M C 0.4922(3) 0.3005(6) 0.3344(5) 0.037(2) Uani 1 1 d . . . . .
H02X H 0.477840 0.305081 0.373451 0.044 Uiso 1 1 calc R U . . .
C02N C 0.8815(3) 0.0247(6) 0.4242(5) 0.039(2) Uani 1 1 d . . . . .
H02Y H 0.865638 0.027776 0.384509 0.046 Uiso 1 1 calc R U . . .
C02O C 0.9058(3) 0.2894(8) 0.3531(5) 0.051(3) Uani 1 1 d . . . . .
H02Z H 0.887399 0.326840 0.369296 0.061 Uiso 1 1 calc R U . . .
C02P C 0.6501(3) -0.0259(6) 0.6050(5) 0.042(2) Uani 1 1 d . . . . .
H02 H 0.671236 -0.017476 0.635979 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.8169(5) 0.4272(8) 1.1834(6) 0.074(3) Uani 1 1 d . . . . .
C02R C 0.6018(3) 0.6367(6) 0.8220(5) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.617528 0.667099 0.790164 0.046 Uiso 1 1 calc R U . . .
H H 0.589761 0.676718 0.851775 0.046 Uiso 1 1 calc R U . . .
C02S C 0.6043(3) 0.2637(6) 0.4024(5) 0.042(3) Uani 1 1 d . . . . .
H2 H 0.588802 0.273273 0.360502 0.050 Uiso 1 1 calc R U . . .
HA H 0.628401 0.296061 0.400660 0.050 Uiso 1 1 calc R U . . .
C02T C 0.6303(3) 0.0414(6) 0.5766(5) 0.040(2) Uani 1 1 d . . . . .
C02U C 0.7195(3) 0.3122(7) 0.4881(5) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.737661 0.301139 0.455044 0.058 Uiso 1 1 calc R U . . .
C02V C 0.8258(3) 0.2111(6) 0.3375(5) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.844997 0.237836 0.312934 0.055 Uiso 1 1 calc R U . . .
C02W C 0.9158(3) 0.2831(6) 0.5045(6) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.938512 0.264960 0.483944 0.052 Uiso 1 1 calc R U . . .
C02X C 0.6975(3) 0.3837(6) 0.4842(5) 0.040(2) Uani 1 1 d . . . . .
C02Y C 0.6402(3) 0.1275(6) 0.5927(5) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.640387 0.159785 0.551012 0.049 Uiso 1 1 calc R U . . .
HB H 0.620367 0.150909 0.621162 0.049 Uiso 1 1 calc R U . . .
C02Z C 0.8782(3) 0.1803(6) 0.4312(5) 0.040(2) Uani 1 1 d D . . . .
C030 C 0.5364(3) -0.1244(6) 0.4529(5) 0.040(2) Uani 1 1 d . . . . .
H030 H 0.546590 -0.174694 0.469609 0.047 Uiso 1 1 calc R U . . .
C031 C 0.9194(3) 0.3426(7) 0.5516(5) 0.049(3) Uani 1 1 d . . . . .
H031 H 0.944119 0.365879 0.561687 0.059 Uiso 1 1 calc R U . . .
C032 C 0.5380(3) 0.4138(6) 0.5840(5) 0.041(2) Uani 1 1 d . . . . .
H03A H 0.515014 0.390451 0.604837 0.049 Uiso 1 1 calc R U . . .
H03B H 0.529983 0.464419 0.560180 0.049 Uiso 1 1 calc R U . . .
C033 C 0.8869(3) 0.3708(7) 0.5860(6) 0.049(3) Uani 1 1 d . . . . .
C034 C 0.6898(3) 0.4953(7) 0.2993(5) 0.047(3) Uani 1 1 d D . . . .
H03C H 0.694242 0.529532 0.259640 0.057 Uiso 1 1 calc R U . . .
H03D H 0.710468 0.453542 0.302275 0.057 Uiso 1 1 calc R U . . .
C035 C 0.5074(3) 0.2269(6) 0.2367(5) 0.044(3) Uani 1 1 d . . . . .
H035 H 0.502340 0.182792 0.206754 0.053 Uiso 1 1 calc R U . . .
C036 C 0.8210(4) 0.8172(7) 0.8895(5) 0.050(3) Uani 1 1 d . . . . .
H036 H 0.827931 0.872688 0.882568 0.060 Uiso 1 1 calc R U . . .
F037 F 0.5882(4) 0.6951(5) 0.5228(6) 0.122(4) Uani 1 1 d . . . . .
C038 C 0.7150(3) 0.2570(7) 0.5401(5) 0.045(3) Uani 1 1 d . . . . .
H038 H 0.729991 0.208350 0.541929 0.055 Uiso 1 1 calc R U . . .
C039 C 0.6703(3) 0.3989(6) 0.5326(5) 0.039(2) Uani 1 1 d . . . . .
H039 H 0.654808 0.446877 0.530543 0.047 Uiso 1 1 calc R U . . .
N03A N 0.8620(4) 0.4730(8) 0.4101(6) 0.077(3) Uani 1 1 d . . . . .
C03B C 0.7352(3) 0.9720(6) 1.1954(5) 0.049(3) Uani 1 1 d D . . . .
C03C C 0.7333(4) -0.2205(7) 0.7589(6) 0.058(3) Uani 1 1 d . . . . .
H14 H 0.745504 -0.255729 0.726347 0.087 Uiso 1 1 calc R U . . .
HC H 0.737578 -0.243536 0.803690 0.087 Uiso 1 1 calc R U . . .
HD H 0.744664 -0.165657 0.757472 0.087 Uiso 1 1 calc R U . . .
C03D C 0.6927(3) 0.9864(8) 1.2096(6) 0.058(3) Uani 1 1 d D . . . .
H03E H 0.690499 1.034747 1.238035 0.087 Uiso 1 1 calc R U . . .
H03F H 0.682530 0.938526 1.232360 0.087 Uiso 1 1 calc R U . . .
H03G H 0.677970 0.995166 1.167481 0.087 Uiso 1 1 calc R U . . .
C03E C 0.8906(4) 0.8427(9) 0.8117(6) 0.062(4) Uani 1 1 d . . . . .
H03H H 0.877561 0.892253 0.826503 0.092 Uiso 1 1 calc R U . . .
H03I H 0.906958 0.856109 0.774581 0.092 Uiso 1 1 calc R U . . .
H03J H 0.906624 0.820232 0.848734 0.092 Uiso 1 1 calc R U . . .
C03F C 0.5796(3) 0.4692(6) 0.2932(5) 0.045(3) Uani 1 1 d . . . . .
H03K H 0.580551 0.452566 0.340624 0.054 Uiso 1 1 calc R U . . .
H03L H 0.558086 0.508543 0.285977 0.054 Uiso 1 1 calc R U . . .
C03G C 0.9853(3) 0.2958(7) 0.2271(6) 0.059(3) Uani 1 1 d D . . . .
C03H C 0.7510(3) 1.0478(7) 1.1620(5) 0.052(3) Uani 1 1 d D . . . .
H03M H 0.737175 1.056469 1.118979 0.078 Uiso 1 1 calc R U . . .
H03N H 0.778618 1.040130 1.154760 0.078 Uiso 1 1 calc R U . . .
H03O H 0.747548 1.095517 1.190619 0.078 Uiso 1 1 calc R U . . .
C03I C 1.0109(4) 0.2294(8) 0.2009(7) 0.077(4) Uani 1 1 d D . . . .
H03P H 1.028330 0.209495 0.237076 0.115 Uiso 1 1 calc R U . . .
H03Q H 1.026123 0.251443 0.164980 0.115 Uiso 1 1 calc R U . . .
H03R H 0.994863 0.184053 0.183682 0.115 Uiso 1 1 calc R U . . .
C03J C 1.0114(4) 0.3589(10) 0.2592(7) 0.073(4) Uani 1 1 d . . . . .
H03S H 0.995934 0.404568 0.275026 0.110 Uiso 1 1 calc R U . . .
H03T H 1.029465 0.379031 0.226639 0.110 Uiso 1 1 calc R U . . .
H03U H 1.026018 0.334341 0.297074 0.110 Uiso 1 1 calc R U . . .
C03K C 0.8355(4) 0.8196(9) 0.7313(6) 0.066(4) Uani 1 1 d . . . . .
H03V H 0.820128 0.776967 0.708323 0.099 Uiso 1 1 calc R U . . .
H03W H 0.852218 0.846157 0.699681 0.099 Uiso 1 1 calc R U . . .
H03X H 0.818113 0.860345 0.749803 0.099 Uiso 1 1 calc R U . . .
C03L C 0.9307(4) 0.4666(8) 0.6540(7) 0.072(4) Uani 1 1 d . . . . .
H03Y H 0.945707 0.418102 0.667389 0.109 Uiso 1 1 calc R U . . .
HE H 0.931106 0.505946 0.690906 0.109 Uiso 1 1 calc R U . . .
HF H 0.941977 0.491818 0.615059 0.109 Uiso 1 1 calc R U . . .
C03M C 0.8683(4) 0.5147(7) 0.6062(7) 0.070(4) Uani 1 1 d D . . . .
H03Z H 0.879974 0.529466 0.564236 0.106 Uiso 1 1 calc R U . . .
HG H 0.870386 0.561048 0.637173 0.106 Uiso 1 1 calc R U . . .
HH H 0.841022 0.501005 0.597603 0.106 Uiso 1 1 calc R U . . .
C03N C 0.8892(3) 0.4418(7) 0.6366(5) 0.057(3) Uani 1 1 d D . . . .
C03O C 0.9622(4) 0.3295(9) 0.1698(5) 0.060(3) Uani 1 1 d . . . . .
H03 H 0.947734 0.285236 0.147214 0.090 Uiso 1 1 calc R U . . .
HI H 0.979404 0.355290 0.138563 0.090 Uiso 1 1 calc R U . . .
HJ H 0.944010 0.370327 0.185832 0.090 Uiso 1 1 calc R U . . .
C03P C 0.8711(4) 0.4156(9) 0.7013(6) 0.074(4) Uani 1 1 d D . . . .
H7 H 0.844632 0.396313 0.691521 0.111 Uiso 1 1 calc R U . . .
HK H 0.870507 0.462229 0.731920 0.111 Uiso 1 1 calc R U . . .
HL H 0.886396 0.371299 0.722059 0.111 Uiso 1 1 calc R U . . .
C03Q C 0.7576(5) 0.9557(8) 1.2610(6) 0.080(5) Uani 1 1 d . . . . .
H8 H 0.748465 0.992651 1.295428 0.120 Uiso 1 1 calc R U . . .
HM H 0.785189 0.965000 1.255183 0.120 Uiso 1 1 calc R U . . .
HN H 0.753511 0.898876 1.274644 0.120 Uiso 1 1 calc R U . . .
C03R C 0.8808(4) 0.7077(8) 0.7610(6) 0.068(4) Uani 1 1 d . . . . .
H9 H 0.890210 0.672090 0.797458 0.102 Uiso 1 1 calc R U . . .
HO H 0.902718 0.726184 0.735511 0.102 Uiso 1 1 calc R U . . .
HP H 0.862651 0.677321 0.731581 0.102 Uiso 1 1 calc R U . . .
C03S C 0.8000(5) 0.4317(13) 1.2523(9) 0.123(6) Uani 1 1 d . . . . .
H10 H 0.771825 0.435661 1.247582 0.185 Uiso 1 1 calc R U . . .
HQ H 0.810290 0.480067 1.275879 0.185 Uiso 1 1 calc R U . . .
HR H 0.807198 0.382429 1.277672 0.185 Uiso 1 1 calc R U . . .
C03T C 0.6916(4) -0.2154(8) 0.7428(5) 0.053(3) Uani 1 1 d . . . . .
C03U C 0.8318(5) 0.4646(10) 0.4273(9) 0.082(5) Uani 1 1 d . . . . .
C03V C 0.9575(5) 0.4965(12) 0.4060(10) 0.098(5) Uani 1 1 d . . . . .
H15 H 0.959643 0.518981 0.361099 0.147 Uiso 1 1 calc R U . . .
HS H 0.930715 0.479718 0.412357 0.147 Uiso 1 1 calc R U . . .
HT H 0.974549 0.448908 0.411563 0.147 Uiso 1 1 calc R U . . .
C03W C 0.8028(5) 0.3500(8) 1.1496(6) 0.074(3) Uani 1 1 d . . . . .
H11 H 0.804353 0.304613 1.181439 0.111 Uiso 1 1 calc R U . . .
HU H 0.818986 0.337945 1.111907 0.111 Uiso 1 1 calc R U . . .
HV H 0.775952 0.357298 1.133364 0.111 Uiso 1 1 calc R U . . .
C03X C 0.8602(5) 0.4282(13) 1.1926(10) 0.123(6) Uani 1 1 d . . . . .
H12 H 0.869259 0.484981 1.194485 0.185 Uiso 1 1 calc R U . . .
HW H 0.871581 0.400202 1.154998 0.185 Uiso 1 1 calc R U . . .
HX H 0.867862 0.400224 1.234198 0.185 Uiso 1 1 calc R U . . .
C03Y C 0.9298(8) -0.1527(11) 0.5977(9) 0.142(7) Uani 1 1 d . . . . .
H13 H 0.952281 -0.182063 0.617104 0.214 Uiso 1 1 calc R U . . .
HY H 0.906323 -0.184195 0.605068 0.214 Uiso 1 1 calc R U . . .
HZ H 0.927923 -0.098973 0.618957 0.214 Uiso 1 1 calc R U . . .
N03Z N 0.9840(10) 0.6068(13) 0.511(2) 0.30(2) Uani 1 1 d . . . . .
C040 C 0.9690(6) 0.5600(15) 0.4564(14) 0.128(9) Uani 1 1 d . . . . .
C041 C 0.9766(4) -0.1434(9) 0.510310 0.078(3) Uani 1 1 d . . . . .
H04A H 0.989274 -0.095061 0.530073 0.117 Uiso 1 1 calc R U . . .
H04B H 0.979571 -0.143162 0.461978 0.117 Uiso 1 1 calc R U . . .
H04C H 0.988431 -0.192932 0.529551 0.117 Uiso 1 1 calc R U . . .
C042 C 0.9169(8) -0.2118(11) 0.4839(10) 0.142(7) Uani 1 1 d . U . . .
H04D H 0.928590 -0.263529 0.499008 0.214 Uiso 1 1 calc R U . . .
H04E H 0.921774 -0.203407 0.436704 0.214 Uiso 1 1 calc R U . . .
H04F H 0.888955 -0.213686 0.489872 0.214 Uiso 1 1 calc R U . . .
C3 C 0.7931(5) 0.4522(15) 0.4528(15) 0.174(14) Uani 1 1 d . . . . .
H3A H 0.774951 0.438627 0.415755 0.262 Uiso 1 1 calc R U . . .
H3B H 0.784708 0.502380 0.474575 0.262 Uiso 1 1 calc R U . . .
H3C H 0.793969 0.407250 0.485163 0.262 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N008 1.893(7) . ?
Cu01 N00F 1.995(8) . ?
Cu01 N00H 2.029(8) . ?
P002 F00C 1.606(8) . ?
P002 F00D 1.571(8) . ?
P002 F00E 1.587(9) . ?
P002 F00I 1.579(8) . ?
P002 F026 1.578(9) . ?
P002 F037 1.549(9) . ?
O003 C02I 1.424(11) . ?
O003 C02S 1.426(11) . ?
O004 C017 1.378(12) . ?
O004 C03F 1.458(12) . ?
O005 C00J 1.349(11) . ?
O005 C02R 1.435(11) . ?
O006 C00M 1.374(12) . ?
O006 C028 1.460(12) . ?
N007 N00G 1.348(10) . ?
N007 C00S 1.306(11) . ?
N007 C032 1.474(12) . ?
N008 N00G 1.350(11) . ?
N008 C00Q 1.358(11) . ?
O009 C01Q 1.452(12) . ?
O009 C02X 1.353(12) . ?
O00A C02J 1.406(11) . ?
O00A C02K 1.450(12) . ?
O00B C02B 1.421(12) . ?
O00B C02Y 1.404(12) . ?
N00F C00O 1.346(12) . ?
N00F C00W 1.339(12) . ?
N00H C00N 1.339(12) . ?
N00H C02T 1.348(13) . ?
C00J C00V 1.374(13) . ?
C00J C01F 1.396(13) . ?
C00K C020 1.377(14) . ?
C00K C02H 1.387(14) . ?
C00K C03B 1.556(13) . ?
C00L H00L 0.9500 . ?
C00L C010 1.404(14) . ?
C00L C02D 1.360(14) . ?
C00M C01G 1.386(14) . ?
C00M C01W 1.385(14) . ?
C00N C00O 1.498(14) . ?
C00N C022 1.399(13) . ?
C00O C030 1.406(13) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.380(14) . ?
C00P C011 1.411(13) . ?
C00Q C00S 1.381(12) . ?
C00Q C02S 1.486(13) . ?
C00R C01A 1.423(15) . ?
C00R C01B 1.393(14) . ?
C00R C02Q 1.516(15) . ?
C00S H00S 0.9500 . ?
C00T C02D 1.422(13) . ?
C00T C02N 1.377(13) . ?
C00T C02Z 1.522(11) . ?
C00U H00U 0.9500 . ?
C00U C01B 1.412(14) . ?
C00U C02G 1.376(14) . ?
C00V H00V 0.9500 . ?
C00V C014 1.391(14) . ?
C00W C01U 1.399(13) . ?
C00W C02J 1.525(14) . ?
C00X C02C 1.379(15) . ?
C00X C02O 1.430(15) . ?
C00X C02Z 1.565(14) . ?
C00Y H00Y 0.9500 . ?
C00Y C01O 1.389(15) . ?
C00Z C011 1.570(13) . ?
C00Z C01P 1.548(13) . ?
C00Z C021 1.546(13) . ?
C00Z C02G 1.514(12) . ?
C010 C016 1.395(14) . ?
C010 C01L 1.512(16) . ?
C011 C01D 1.390(14) . ?
C012 C01O 1.528(14) . ?
C012 C03E 1.507(16) . ?
C012 C03K 1.564(16) . ?
C012 C03R 1.496(16) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C025 1.498(13) . ?
C013 C032 1.529(13) . ?
C014 H014 0.9500 . ?
C014 C021 1.390(13) . ?
C015 H01C 0.9900 . ?
C015 H01D 0.9900 . ?
C015 C02A 1.522(13) . ?
C015 C02R 1.525(13) . ?
C016 H016 0.9500 . ?
C016 C02N 1.378(14) . ?
C017 C01H 1.393(14) . ?
C017 C01I 1.396(13) . ?
C018 C02F 1.405(14) . ?
C018 C02W 1.399(14) . ?
C018 C02Z 1.530(14) . ?
C019 H019 0.9500 . ?
C019 C01P 1.410(14) . ?
C019 C020 1.377(13) . ?
C01A H01E 0.9500 . ?
C01A C01R 1.370(14) . ?
C01B H01F 0.9500 . ?
C01C H01G 0.9500 . ?
C01C C01G 1.365(14) . ?
C01C C01S 1.379(14) . ?
C01D H01H 0.9500 . ?
C01D C036 1.342(15) . ?
C01E C02K 1.507(15) . ?
C01E C02M 1.385(14) . ?
C01E C035 1.374(15) . ?
C01F H01I 0.9500 . ?
C01F C01J 1.408(14) . ?
C01G H01J 0.9500 . ?
C01H H01K 0.9500 . ?
C01H C02M 1.378(14) . ?
C01I H01L 0.9500 . ?
C01I C035 1.396(15) . ?
C01J H01M 0.9500 . ?
C01J C021 1.394(13) . ?
C01K H01N 0.9900 . ?
C01K H01O 0.9900 . ?
C01K C023 1.516(15) . ?
C01K C034 1.523(15) . ?
C01L C03Y 1.49(2) . ?
C01L C041 1.500(19) . ?
C01L C042 1.52(2) . ?
C01M H01P 0.9500 . ?
C01M C022 1.393(15) . ?
C01M C02P 1.359(15) . ?
C01N C027 1.385(15) . ?
C01N C02B 1.497(15) . ?
C01N C038 1.393(15) . ?
C01O C036 1.396(14) . ?
C01P C024 1.379(14) . ?
C01Q H01Q 0.9900 . ?
C01Q H01R 0.9900 . ?
C01Q C02L 1.519(14) . ?
C01R H01S 0.9500 . ?
C01R C02G 1.413(14) . ?
C01S C02V 1.427(14) . ?
C01S C02Z 1.563(14) . ?
C01T H01T 0.9500 . ?
C01T C01U 1.398(15) . ?
C01T C030 1.345(14) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C01Z 1.375(17) . ?
C01V C02O 1.378(16) . ?
C01W H01W 0.9500 . ?
C01W C02V 1.390(15) . ?
N01X C03T 1.112(16) . ?
C01Y H01X 0.9900 . ?
C01Y H01Y 0.9900 . ?
C01Y C028 1.526(11) . ?
C01Y C02I 1.493(14) . ?
C01Z C029 1.372(17) . ?
C01Z C03G 1.520(13) . ?
C020 H020 0.9500 . ?
C022 H022 0.9500 . ?
C023 H02A 0.9900 . ?
C023 H02B 0.9900 . ?
C023 C03F 1.496(16) . ?
C024 H024 0.9500 . ?
C024 C02H 1.402(14) . ?
C025 H02C 0.9900 . ?
C025 H02D 0.9900 . ?
C025 C02A 1.508(14) . ?
C027 H027 0.9500 . ?
C027 C039 1.401(15) . ?
C028 H02E 0.9900 . ?
C028 H02F 0.9900 . ?
C029 H029 0.9500 . ?
C029 C02C 1.415(15) . ?
C02A H02G 0.9900 . ?
C02A H02H 0.9900 . ?
C02B H02I 0.9900 . ?
C02B H02J 0.9900 . ?
C02C H02K 0.9500 . ?
C02D H02L 0.9500 . ?
C02E H02M 0.9500 . ?
C02E C02F 1.402(15) . ?
C02E C033 1.358(16) . ?
C02F H02N 0.9500 . ?
C02H H02O 0.9500 . ?
C02I H02P 0.9900 . ?
C02I H02Q 0.9900 . ?
C02J H02R 0.9900 . ?
C02J H02S 0.9900 . ?
C02K H02T 0.9900 . ?
C02K H02U 0.9900 . ?
C02L H02V 0.9900 . ?
C02L H02W 0.9900 . ?
C02L C034 1.523(12) . ?
C02M H02X 0.9500 . ?
C02N H02Y 0.9500 . ?
C02O H02Z 0.9500 . ?
C02P H02 0.9500 . ?
C02P C02T 1.405(14) . ?
C02Q C03S 1.52(2) . ?
C02Q C03W 1.503(18) . ?
C02Q C03X 1.50(2) . ?
C02R H1 0.9900 . ?
C02R H 0.9900 . ?
C02S H2 0.9900 . ?
C02S HA 0.9900 . ?
C02T C02Y 1.481(14) . ?
C02U H3 0.9500 . ?
C02U C02X 1.395(15) . ?
C02U C038 1.395(15) . ?
C02V H4 0.9500 . ?
C02W H5 0.9500 . ?
C02W C031 1.358(15) . ?
C02X C039 1.404(14) . ?
C02Y H6 0.9900 . ?
C02Y HB 0.9900 . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C033 1.424(16) . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C033 C03N 1.543(15) . ?
C034 H03C 0.9900 . ?
C034 H03D 0.9900 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
N03A C03U 1.123(18) . ?
C03B C03D 1.527(13) . ?
C03B C03H 1.522(13) . ?
C03B C03Q 1.524(16) . ?
C03C H14 0.9800 . ?
C03C HC 0.9800 . ?
C03C HD 0.9800 . ?
C03C C03T 1.468(19) . ?
C03D H03E 0.9800 . ?
C03D H03F 0.9800 . ?
C03D H03G 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C03E H03J 0.9800 . ?
C03F H03K 0.9900 . ?
C03F H03L 0.9900 . ?
C03G C03I 1.510(9) . ?
C03G C03J 1.502(18) . ?
C03G C03O 1.479(16) . ?
C03H H03M 0.9800 . ?
C03H H03N 0.9800 . ?
C03H H03O 0.9800 . ?
C03I H03P 0.9800 . ?
C03I H03Q 0.9800 . ?
C03I H03R 0.9800 . ?
C03J H03S 0.9800 . ?
C03J H03T 0.9800 . ?
C03J H03U 0.9800 . ?
C03K H03V 0.9800 . ?
C03K H03W 0.9800 . ?
C03K H03X 0.9800 . ?
C03L H03Y 0.9800 . ?
C03L HE 0.9800 . ?
C03L HF 0.9800 . ?
C03L C03N 1.519(17) . ?
C03M H03Z 0.9800 . ?
C03M HG 0.9800 . ?
C03M HH 0.9800 . ?
C03M C03N 1.509(9) . ?
C03N C03P 1.529(11) . ?
C03O H03 0.9800 . ?
C03O HI 0.9800 . ?
C03O HJ 0.9800 . ?
C03P H7 0.9800 . ?
C03P HK 0.9800 . ?
C03P HL 0.9800 . ?
C03Q H8 0.9800 . ?
C03Q HM 0.9800 . ?
C03Q HN 0.9800 . ?
C03R H9 0.9800 . ?
C03R HO 0.9800 . ?
C03R HP 0.9800 . ?
C03S H10 0.9800 . ?
C03S HQ 0.9800 . ?
C03S HR 0.9800 . ?
C03U C3 1.47(3) . ?
C03V H15 0.9800 . ?
C03V HS 0.9800 . ?
C03V HT 0.9800 . ?
C03V C040 1.49(3) . ?
C03W H11 0.9800 . ?
C03W HU 0.9800 . ?
C03W HV 0.9800 . ?
C03X H12 0.9800 . ?
C03X HW 0.9800 . ?
C03X HX 0.9800 . ?
C03Y H13 0.9800 . ?
C03Y HY 0.9800 . ?
C03Y HZ 0.9800 . ?
N03Z C040 1.41(4) . ?
C041 H04A 0.9800 . ?
C041 H04B 0.9800 . ?
C041 H04C 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
N008 Cu01 N00F 143.9(3) . . ?
N008 Cu01 N00H 133.4(3) . . ?
N00F Cu01 N00H 82.1(3) . . ?
F00D P002 F00C 90.0(5) . . ?
F00D P002 F00E 89.5(5) . . ?
F00D P002 F00I 91.3(5) . . ?
F00D P002 F026 179.1(5) . . ?
F00E P002 F00C 89.3(4) . . ?
F00I P002 F00C 177.8(5) . . ?
F00I P002 F00E 88.9(5) . . ?
F026 P002 F00C 89.3(5) . . ?
F026 P002 F00E 89.8(7) . . ?
F026 P002 F00I 89.3(5) . . ?
F037 P002 F00C 91.3(5) . . ?
F037 P002 F00D 90.4(6) . . ?
F037 P002 F00E 179.5(7) . . ?
F037 P002 F00I 90.5(5) . . ?
F037 P002 F026 90.2(7) . . ?
C02I O003 C02S 112.6(7) . . ?
C017 O004 C03F 115.9(8) . . ?
C00J O005 C02R 117.5(7) . . ?
C00M O006 C028 117.1(7) . . ?
N00G N007 C032 117.2(8) . . ?
C00S N007 N00G 112.8(8) . . ?
C00S N007 C032 130.0(8) . . ?
N00G N008 Cu01 126.1(6) . . ?
N00G N008 C00Q 108.4(7) . . ?
C00Q N008 Cu01 125.4(6) . . ?
C02X O009 C01Q 117.3(8) . . ?
C02J O00A C02K 110.3(7) . . ?
C02Y O00B C02B 112.9(8) . . ?
C00O N00F Cu01 113.3(7) . . ?
C00W N00F Cu01 128.2(6) . . ?
C00W N00F C00O 118.4(8) . . ?
N007 N00G N008 105.5(7) . . ?
C00N N00H Cu01 114.1(6) . . ?
C00N N00H C02T 118.9(8) . . ?
C02T N00H Cu01 127.0(7) . . ?
O005 C00J C00V 125.2(8) . . ?
O005 C00J C01F 115.2(8) . . ?
C00V C00J C01F 119.6(9) . . ?
C020 C00K C02H 116.6(9) . . ?
C020 C00K C03B 121.2(9) . . ?
C02H C00K C03B 122.1(9) . . ?
C010 C00L H00L 118.4 . . ?
C02D C00L H00L 118.4 . . ?
C02D C00L C010 123.2(9) . . ?
O006 C00M C01G 127.1(9) . . ?
O006 C00M C01W 114.0(8) . . ?
C01W C00M C01G 118.7(9) . . ?
N00H C00N C00O 113.8(8) . . ?
N00H C00N C022 122.9(9) . . ?
C022 C00N C00O 123.2(9) . . ?
N00F C00O C00N 116.6(8) . . ?
N00F C00O C030 121.7(10) . . ?
C030 C00O C00N 121.7(9) . . ?
C00Y C00P H00P 119.9 . . ?
C00Y C00P C011 120.1(9) . . ?
C011 C00P H00P 119.9 . . ?
N008 C00Q C00S 108.0(8) . . ?
N008 C00Q C02S 121.4(8) . . ?
C00S C00Q C02S 130.6(8) . . ?
C01A C00R C02Q 121.3(11) . . ?
C01B C00R C01A 116.0(9) . . ?
C01B C00R C02Q 122.6(11) . . ?
N007 C00S C00Q 105.4(8) . . ?
N007 C00S H00S 127.3 . . ?
C00Q C00S H00S 127.3 . . ?
C02D C00T C02Z 121.4(9) . . ?
C02N C00T C02D 115.1(9) . . ?
C02N C00T C02Z 123.2(9) . . ?
C01B C00U H00U 119.2 . . ?
C02G C00U H00U 119.2 . . ?
C02G C00U C01B 121.7(9) . . ?
C00J C00V H00V 119.9 . . ?
C00J C00V C014 120.1(9) . . ?
C014 C00V H00V 119.9 . . ?
N00F C00W C01U 123.7(9) . . ?
N00F C00W C02J 113.6(8) . . ?
C01U C00W C02J 122.7(9) . . ?
C02C C00X C02O 116.8(10) . . ?
C02C C00X C02Z 124.1(9) . . ?
C02O C00X C02Z 119.1(9) . . ?
C00P C00Y H00Y 118.6 . . ?
C00P C00Y C01O 122.9(9) . . ?
C01O C00Y H00Y 118.6 . . ?
C01P C00Z C011 111.9(8) . . ?
C021 C00Z C011 104.1(7) . . ?
C021 C00Z C01P 111.6(8) . . ?
C02G C00Z C011 112.8(8) . . ?
C02G C00Z C01P 105.6(7) . . ?
C02G C00Z C021 111.0(8) . . ?
C00L C010 C01L 122.2(10) . . ?
C016 C010 C00L 115.5(9) . . ?
C016 C010 C01L 122.3(11) . . ?
C00P C011 C00Z 118.3(8) . . ?
C01D C011 C00P 116.7(9) . . ?
C01D C011 C00Z 124.9(8) . . ?
C01O C012 C03K 108.3(9) . . ?
C03E C012 C01O 110.9(9) . . ?
C03E C012 C03K 107.5(10) . . ?
C03R C012 C01O 113.3(9) . . ?
C03R C012 C03E 109.2(11) . . ?
C03R C012 C03K 107.5(10) . . ?
H01A C013 H01B 107.8 . . ?
C025 C013 H01A 109.1 . . ?
C025 C013 H01B 109.1 . . ?
C025 C013 C032 112.4(8) . . ?
C032 C013 H01A 109.1 . . ?
C032 C013 H01B 109.1 . . ?
C00V C014 H014 119.2 . . ?
C021 C014 C00V 121.6(9) . . ?
C021 C014 H014 119.2 . . ?
H01C C015 H01D 107.8 . . ?
C02A C015 H01C 109.1 . . ?
C02A C015 H01D 109.1 . . ?
C02A C015 C02R 112.4(9) . . ?
C02R C015 H01C 109.1 . . ?
C02R C015 H01D 109.1 . . ?
C010 C016 H016 119.5 . . ?
C02N C016 C010 121.0(9) . . ?
C02N C016 H016 119.5 . . ?
O004 C017 C01H 125.3(9) . . ?
O004 C017 C01I 113.8(9) . . ?
C01H C017 C01I 120.9(9) . . ?
C02F C018 C02Z 124.4(9) . . ?
C02W C018 C02F 114.3(10) . . ?
C02W C018 C02Z 121.4(9) . . ?
C01P C019 H019 119.7 . . ?
C020 C019 H019 119.7 . . ?
C020 C019 C01P 120.6(10) . . ?
C00R C01A H01E 119.4 . . ?
C01R C01A C00R 121.2(10) . . ?
C01R C01A H01E 119.4 . . ?
C00R C01B C00U 122.0(10) . . ?
C00R C01B H01F 119.0 . . ?
C00U C01B H01F 119.0 . . ?
C01G C01C H01G 118.3 . . ?
C01G C01C C01S 123.5(10) . . ?
C01S C01C H01G 118.3 . . ?
C011 C01D H01H 119.2 . . ?
C036 C01D C011 121.7(10) . . ?
C036 C01D H01H 119.2 . . ?
C02M C01E C02K 119.9(10) . . ?
C035 C01E C02K 121.0(10) . . ?
C035 C01E C02M 119.0(10) . . ?
C00J C01F H01I 119.9 . . ?
C00J C01F C01J 120.1(9) . . ?
C01J C01F H01I 119.9 . . ?
C00M C01G H01J 119.9 . . ?
C01C C01G C00M 120.2(10) . . ?
C01C C01G H01J 119.9 . . ?
C017 C01H H01K 120.5 . . ?
C02M C01H C017 119.0(9) . . ?
C02M C01H H01K 120.5 . . ?
C017 C01I H01L 121.0 . . ?
C017 C01I C035 118.0(9) . . ?
C035 C01I H01L 121.0 . . ?
C01F C01J H01M 119.9 . . ?
C021 C01J C01F 120.1(9) . . ?
C021 C01J H01M 119.9 . . ?
H01N C01K H01O 107.6 . . ?
C023 C01K H01N 108.7 . . ?
C023 C01K H01O 108.7 . . ?
C023 C01K C034 114.4(9) . . ?
C034 C01K H01N 108.7 . . ?
C034 C01K H01O 108.7 . . ?
C010 C01L C042 112.0(13) . . ?
C03Y C01L C010 110.5(12) . . ?
C03Y C01L C041 109.3(15) . . ?
C03Y C01L C042 112.5(16) . . ?
C041 C01L C010 107.4(11) . . ?
C041 C01L C042 104.8(14) . . ?
C022 C01M H01P 120.1 . . ?
C02P C01M H01P 120.1 . . ?
C02P C01M C022 119.9(10) . . ?
C027 C01N C02B 122.0(10) . . ?
C027 C01N C038 117.9(10) . . ?
C038 C01N C02B 120.1(10) . . ?
C00Y C01O C012 122.8(9) . . ?
C00Y C01O C036 115.0(9) . . ?
C036 C01O C012 122.2(10) . . ?
C019 C01P C00Z 118.3(9) . . ?
C024 C01P C00Z 125.2(9) . . ?
C024 C01P C019 116.5(9) . . ?
O009 C01Q H01Q 110.2 . . ?
O009 C01Q H01R 110.2 . . ?
O009 C01Q C02L 107.4(8) . . ?
H01Q C01Q H01R 108.5 . . ?
C02L C01Q H01Q 110.2 . . ?
C02L C01Q H01R 110.2 . . ?
C01A C01R H01S 118.6 . . ?
C01A C01R C02G 122.8(9) . . ?
C02G C01R H01S 118.6 . . ?
C01C C01S C02V 116.0(9) . . ?
C01C C01S C02Z 122.6(9) . . ?
C02V C01S C02Z 121.4(9) . . ?
C01U C01T H01T 119.0 . . ?
C030 C01T H01T 119.0 . . ?
C030 C01T C01U 122.0(9) . . ?
C00W C01U H01U 122.1 . . ?
C01T C01U C00W 115.8(9) . . ?
C01T C01U H01U 122.1 . . ?
C01Z C01V H01V 117.9 . . ?
C01Z C01V C02O 124.2(12) . . ?
C02O C01V H01V 117.9 . . ?
C00M C01W H01W 119.7 . . ?
C00M C01W C02V 120.6(9) . . ?
C02V C01W H01W 119.7 . . ?
H01X C01Y H01Y 108.0 . . ?
C028 C01Y H01X 109.3 . . ?
C028 C01Y H01Y 109.3 . . ?
C02I C01Y H01X 109.3 . . ?
C02I C01Y H01Y 109.3 . . ?
C02I C01Y C028 111.6(8) . . ?
C01V C01Z C03G 121.3(11) . . ?
C029 C01Z C01V 115.5(10) . . ?
C029 C01Z C03G 123.2(11) . . ?
C00K C020 H020 118.4 . . ?
C019 C020 C00K 123.2(9) . . ?
C019 C020 H020 118.4 . . ?
C014 C021 C00Z 119.7(8) . . ?
C014 C021 C01J 118.3(9) . . ?
C01J C021 C00Z 121.7(8) . . ?
C00N C022 H022 121.2 . . ?
C01M C022 C00N 117.5(10) . . ?
C01M C022 H022 121.2 . . ?
C01K C023 H02A 109.2 . . ?
C01K C023 H02B 109.2 . . ?
H02A C023 H02B 107.9 . . ?
C03F C023 C01K 112.0(9) . . ?
C03F C023 H02A 109.2 . . ?
C03F C023 H02B 109.2 . . ?
C01P C024 H024 119.0 . . ?
C01P C024 C02H 122.1(10) . . ?
C02H C024 H024 119.0 . . ?
C013 C025 H02C 108.6 . . ?
C013 C025 H02D 108.6 . . ?
C013 C025 C02A 114.7(9) . . ?
H02C C025 H02D 107.6 . . ?
C02A C025 H02C 108.6 . . ?
C02A C025 H02D 108.6 . . ?
C01N C027 H027 118.8 . . ?
C01N C027 C039 122.4(10) . . ?
C039 C027 H027 118.8 . . ?
O006 C028 C01Y 105.5(7) . . ?
O006 C028 H02E 110.6 . . ?
O006 C028 H02F 110.6 . . ?
C01Y C028 H02E 110.6 . . ?
C01Y C028 H02F 110.6 . . ?
H02E C028 H02F 108.8 . . ?
C01Z C029 H029 118.4 . . ?
C01Z C029 C02C 123.2(12) . . ?
C02C C029 H029 118.4 . . ?
C015 C02A H02G 109.3 . . ?
C015 C02A H02H 109.3 . . ?
C025 C02A C015 111.5(9) . . ?
C025 C02A H02G 109.3 . . ?
C025 C02A H02H 109.3 . . ?
H02G C02A H02H 108.0 . . ?
O00B C02B C01N 112.7(8) . . ?
O00B C02B H02I 109.1 . . ?
O00B C02B H02J 109.1 . . ?
C01N C02B H02I 109.1 . . ?
C01N C02B H02J 109.1 . . ?
H02I C02B H02J 107.8 . . ?
C00X C02C C029 120.4(11) . . ?
C00X C02C H02K 119.8 . . ?
C029 C02C H02K 119.8 . . ?
C00L C02D C00T 121.2(9) . . ?
C00L C02D H02L 119.4 . . ?
C00T C02D H02L 119.4 . . ?
C02F C02E H02M 119.2 . . ?
C033 C02E H02M 119.2 . . ?
C033 C02E C02F 121.6(11) . . ?
C018 C02F H02N 118.7 . . ?
C02E C02F C018 122.6(10) . . ?
C02E C02F H02N 118.7 . . ?
C00U C02G C00Z 124.8(8) . . ?
C00U C02G C01R 116.2(8) . . ?
C01R C02G C00Z 119.0(8) . . ?
C00K C02H C024 121.0(10) . . ?
C00K C02H H02O 119.5 . . ?
C024 C02H H02O 119.5 . . ?
O003 C02I C01Y 112.8(8) . . ?
O003 C02I H02P 109.0 . . ?
O003 C02I H02Q 109.0 . . ?
C01Y C02I H02P 109.0 . . ?
C01Y C02I H02Q 109.0 . . ?
H02P C02I H02Q 107.8 . . ?
O00A C02J C00W 108.2(7) . . ?
O00A C02J H02R 110.1 . . ?
O00A C02J H02S 110.1 . . ?
C00W C02J H02R 110.1 . . ?
C00W C02J H02S 110.1 . . ?
H02R C02J H02S 108.4 . . ?
O00A C02K C01E 111.8(9) . . ?
O00A C02K H02T 109.3 . . ?
O00A C02K H02U 109.3 . . ?
C01E C02K H02T 109.3 . . ?
C01E C02K H02U 109.3 . . ?
H02T C02K H02U 107.9 . . ?
C01Q C02L H02V 108.8 . . ?
C01Q C02L H02W 108.8 . . ?
C01Q C02L C034 114.0(8) . . ?
H02V C02L H02W 107.7 . . ?
C034 C02L H02V 108.8 . . ?
C034 C02L H02W 108.8 . . ?
C01E C02M H02X 119.4 . . ?
C01H C02M C01E 121.2(10) . . ?
C01H C02M H02X 119.4 . . ?
C00T C02N C016 124.0(9) . . ?
C00T C02N H02Y 118.0 . . ?
C016 C02N H02Y 118.0 . . ?
C00X C02O H02Z 120.0 . . ?
C01V C02O C00X 119.9(11) . . ?
C01V C02O H02Z 120.0 . . ?
C01M C02P H02 120.1 . . ?
C01M C02P C02T 119.8(10) . . ?
C02T C02P H02 120.1 . . ?
C00R C02Q C03S 111.3(12) . . ?
C03W C02Q C00R 107.7(10) . . ?
C03W C02Q C03S 108.8(15) . . ?
C03W C02Q C03X 111.5(15) . . ?
C03X C02Q C00R 109.7(12) . . ?
C03X C02Q C03S 107.8(13) . . ?
O005 C02R C015 108.2(8) . . ?
O005 C02R H1 110.0 . . ?
O005 C02R H 110.0 . . ?
C015 C02R H1 110.0 . . ?
C015 C02R H 110.0 . . ?
H1 C02R H 108.4 . . ?
O003 C02S C00Q 108.7(7) . . ?
O003 C02S H2 110.0 . . ?
O003 C02S HA 110.0 . . ?
C00Q C02S H2 110.0 . . ?
C00Q C02S HA 110.0 . . ?
H2 C02S HA 108.3 . . ?
N00H C02T C02P 120.9(9) . . ?
N00H C02T C02Y 115.6(9) . . ?
C02P C02T C02Y 123.4(9) . . ?
C02X C02U H3 119.8 . . ?
C02X C02U C038 120.3(11) . . ?
C038 C02U H3 119.8 . . ?
C01S C02V H4 119.7 . . ?
C01W C02V C01S 120.7(10) . . ?
C01W C02V H4 119.7 . . ?
C018 C02W H5 118.2 . . ?
C031 C02W C018 123.6(10) . . ?
C031 C02W H5 118.2 . . ?
O009 C02X C02U 115.2(9) . . ?
O009 C02X C039 125.4(10) . . ?
C02U C02X C039 119.4(10) . . ?
O00B C02Y C02T 111.1(9) . . ?
O00B C02Y H6 109.4 . . ?
O00B C02Y HB 109.4 . . ?
C02T C02Y H6 109.4 . . ?
C02T C02Y HB 109.4 . . ?
H6 C02Y HB 108.0 . . ?
C00T C02Z C00X 109.1(8) . . ?
C00T C02Z C018 113.0(8) . . ?
C00T C02Z C01S 108.1(8) . . ?
C018 C02Z C00X 105.9(8) . . ?
C018 C02Z C01S 110.5(8) . . ?
C01S C02Z C00X 110.1(8) . . ?
C00O C030 H030 120.8 . . ?
C01T C030 C00O 118.5(10) . . ?
C01T C030 H030 120.8 . . ?
C02W C031 H031 119.4 . . ?
C02W C031 C033 121.2(10) . . ?
C033 C031 H031 119.4 . . ?
N007 C032 C013 109.5(8) . . ?
N007 C032 H03A 109.8 . . ?
N007 C032 H03B 109.8 . . ?
C013 C032 H03A 109.8 . . ?
C013 C032 H03B 109.8 . . ?
H03A C032 H03B 108.2 . . ?
C02E C033 C031 116.7(10) . . ?
C02E C033 C03N 120.3(11) . . ?
C031 C033 C03N 122.8(10) . . ?
C01K C034 C02L 114.8(9) . . ?
C01K C034 H03C 108.6 . . ?
C01K C034 H03D 108.6 . . ?
C02L C034 H03C 108.6 . . ?
C02L C034 H03D 108.6 . . ?
H03C C034 H03D 107.5 . . ?
C01E C035 C01I 121.7(10) . . ?
C01E C035 H035 119.2 . . ?
C01I C035 H035 119.2 . . ?
C01D C036 C01O 123.5(11) . . ?
C01D C036 H036 118.3 . . ?
C01O C036 H036 118.3 . . ?
C01N C038 C02U 121.1(10) . . ?
C01N C038 H038 119.4 . . ?
C02U C038 H038 119.4 . . ?
C027 C039 C02X 118.8(10) . . ?
C027 C039 H039 120.6 . . ?
C02X C039 H039 120.6 . . ?
C03D C03B C00K 111.6(9) . . ?
C03H C03B C00K 107.6(8) . . ?
C03H C03B C03D 109.0(10) . . ?
C03H C03B C03Q 110.1(10) . . ?
C03Q C03B C00K 109.6(9) . . ?
C03Q C03B C03D 109.0(10) . . ?
H14 C03C HC 109.5 . . ?
H14 C03C HD 109.5 . . ?
HC C03C HD 109.5 . . ?
C03T C03C H14 109.5 . . ?
C03T C03C HC 109.5 . . ?
C03T C03C HD 109.5 . . ?
C03B C03D H03E 109.5 . . ?
C03B C03D H03F 109.5 . . ?
C03B C03D H03G 109.5 . . ?
H03E C03D H03F 109.5 . . ?
H03E C03D H03G 109.5 . . ?
H03F C03D H03G 109.5 . . ?
C012 C03E H03H 109.5 . . ?
C012 C03E H03I 109.5 . . ?
C012 C03E H03J 109.5 . . ?
H03H C03E H03I 109.5 . . ?
H03H C03E H03J 109.5 . . ?
H03I C03E H03J 109.5 . . ?
O004 C03F C023 109.3(8) . . ?
O004 C03F H03K 109.8 . . ?
O004 C03F H03L 109.8 . . ?
C023 C03F H03K 109.8 . . ?
C023 C03F H03L 109.8 . . ?
H03K C03F H03L 108.3 . . ?
C03I C03G C01Z 112.5(10) . . ?
C03J C03G C01Z 107.6(10) . . ?
C03J C03G C03I 106.9(11) . . ?
C03O C03G C01Z 110.1(9) . . ?
C03O C03G C03I 107.7(11) . . ?
C03O C03G C03J 112.0(11) . . ?
C03B C03H H03M 109.5 . . ?
C03B C03H H03N 109.5 . . ?
C03B C03H H03O 109.5 . . ?
H03M C03H H03N 109.5 . . ?
H03M C03H H03O 109.5 . . ?
H03N C03H H03O 109.5 . . ?
C03G C03I H03P 109.5 . . ?
C03G C03I H03Q 109.5 . . ?
C03G C03I H03R 109.5 . . ?
H03P C03I H03Q 109.5 . . ?
H03P C03I H03R 109.5 . . ?
H03Q C03I H03R 109.5 . . ?
C03G C03J H03S 109.5 . . ?
C03G C03J H03T 109.5 . . ?
C03G C03J H03U 109.5 . . ?
H03S C03J H03T 109.5 . . ?
H03S C03J H03U 109.5 . . ?
H03T C03J H03U 109.5 . . ?
C012 C03K H03V 109.5 . . ?
C012 C03K H03W 109.5 . . ?
C012 C03K H03X 109.5 . . ?
H03V C03K H03W 109.5 . . ?
H03V C03K H03X 109.5 . . ?
H03W C03K H03X 109.5 . . ?
H03Y C03L HE 109.5 . . ?
H03Y C03L HF 109.5 . . ?
HE C03L HF 109.5 . . ?
C03N C03L H03Y 109.5 . . ?
C03N C03L HE 109.5 . . ?
C03N C03L HF 109.5 . . ?
H03Z C03M HG 109.5 . . ?
H03Z C03M HH 109.5 . . ?
HG C03M HH 109.5 . . ?
C03N C03M H03Z 109.5 . . ?
C03N C03M HG 109.5 . . ?
C03N C03M HH 109.5 . . ?
C03L C03N C033 112.1(10) . . ?
C03L C03N C03P 107.3(11) . . ?
C03M C03N C033 108.5(9) . . ?
C03M C03N C03L 108.4(11) . . ?
C03M C03N C03P 110.9(11) . . ?
C03P C03N C033 109.6(10) . . ?
C03G C03O H03 109.5 . . ?
C03G C03O HI 109.5 . . ?
C03G C03O HJ 109.5 . . ?
H03 C03O HI 109.5 . . ?
H03 C03O HJ 109.5 . . ?
HI C03O HJ 109.5 . . ?
C03N C03P H7 109.5 . . ?
C03N C03P HK 109.5 . . ?
C03N C03P HL 109.5 . . ?
H7 C03P HK 109.5 . . ?
H7 C03P HL 109.5 . . ?
HK C03P HL 109.5 . . ?
C03B C03Q H8 109.5 . . ?
C03B C03Q HM 109.5 . . ?
C03B C03Q HN 109.5 . . ?
H8 C03Q HM 109.5 . . ?
H8 C03Q HN 109.5 . . ?
HM C03Q HN 109.5 . . ?
C012 C03R H9 109.5 . . ?
C012 C03R HO 109.5 . . ?
C012 C03R HP 109.5 . . ?
H9 C03R HO 109.5 . . ?
H9 C03R HP 109.5 . . ?
HO C03R HP 109.5 . . ?
C02Q C03S H10 109.5 . . ?
C02Q C03S HQ 109.5 . . ?
C02Q C03S HR 109.5 . . ?
H10 C03S HQ 109.5 . . ?
H10 C03S HR 109.5 . . ?
HQ C03S HR 109.5 . . ?
N01X C03T C03C 178.3(15) . . ?
N03A C03U C3 177.2(19) . . ?
H15 C03V HS 109.5 . . ?
H15 C03V HT 109.5 . . ?
HS C03V HT 109.5 . . ?
C040 C03V H15 109.5 . . ?
C040 C03V HS 109.5 . . ?
C040 C03V HT 109.5 . . ?
C02Q C03W H11 109.5 . . ?
C02Q C03W HU 109.5 . . ?
C02Q C03W HV 109.5 . . ?
H11 C03W HU 109.5 . . ?
H11 C03W HV 109.5 . . ?
HU C03W HV 109.5 . . ?
C02Q C03X H12 109.5 . . ?
C02Q C03X HW 109.5 . . ?
C02Q C03X HX 109.5 . . ?
H12 C03X HW 109.5 . . ?
H12 C03X HX 109.5 . . ?
HW C03X HX 109.5 . . ?
C01L C03Y H13 109.5 . . ?
C01L C03Y HY 109.5 . . ?
C01L C03Y HZ 109.5 . . ?
H13 C03Y HY 109.5 . . ?
H13 C03Y HZ 109.5 . . ?
HY C03Y HZ 109.5 . . ?
N03Z C040 C03V 168(2) . . ?
C01L C041 H04A 109.5 . . ?
C01L C041 H04B 109.5 . . ?
C01L C041 H04C 109.5 . . ?
H04A C041 H04B 109.5 . . ?
H04A C041 H04C 109.5 . . ?
H04B C041 H04C 109.5 . . ?
C01L C042 H04D 109.5 . . ?
C01L C042 H04E 109.5 . . ?
C01L C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C03U C3 H3A 109.5 . . ?
C03U C3 H3B 109.5 . . ?
C03U C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N008 N00G N007 178.1(6) . . . . ?
Cu01 N008 C00Q C00S -178.3(6) . . . . ?
Cu01 N008 C00Q C02S 3.4(12) . . . . ?
Cu01 N00F C00O C00N -4.0(10) . . . . ?
Cu01 N00F C00O C030 174.8(7) . . . . ?
Cu01 N00F C00W C01U -172.9(7) . . . . ?
Cu01 N00F C00W C02J 6.7(12) . . . . ?
Cu01 N00H C00N C00O -0.3(10) . . . . ?
Cu01 N00H C00N C022 178.2(7) . . . . ?
Cu01 N00H C02T C02P 179.7(7) . . . . ?
Cu01 N00H C02T C02Y 2.6(13) . . . . ?
O004 C017 C01H C02M -177.7(9) . . . . ?
O004 C017 C01I C035 -178.5(8) . . . . ?
O005 C00J C00V C014 -178.7(9) . . . . ?
O005 C00J C01F C01J -179.7(8) . . . . ?
O006 C00M C01G C01C -179.7(10) . . . . ?
O006 C00M C01W C02V 177.9(9) . . . . ?
N008 C00Q C00S N007 1.6(10) . . . . ?
N008 C00Q C02S O003 -18.3(13) . . . . ?
O009 C01Q C02L C034 54.3(12) . . . . ?
O009 C02X C039 C027 179.1(9) . . . . ?
N00F Cu01 N008 N00G 89.3(9) . . . . ?
N00F Cu01 N008 C00Q -95.6(9) . . . . ?
N00F C00O C030 C01T 0.0(15) . . . . ?
N00F C00W C01U C01T -2.4(14) . . . . ?
N00F C00W C02J O00A 167.0(8) . . . . ?
N00G N007 C00S C00Q -0.2(11) . . . . ?
N00G N007 C032 C013 93.4(10) . . . . ?
N00G N008 C00Q C00S -2.4(10) . . . . ?
N00G N008 C00Q C02S 179.3(8) . . . . ?
N00H Cu01 N008 N00G -77.4(9) . . . . ?
N00H Cu01 N008 C00Q 97.7(8) . . . . ?
N00H C00N C00O N00F 2.8(12) . . . . ?
N00H C00N C00O C030 -175.9(9) . . . . ?
N00H C00N C022 C01M 1.9(15) . . . . ?
N00H C02T C02Y O00B -168.8(8) . . . . ?
C00J O005 C02R C015 177.2(8) . . . . ?
C00J C00V C014 C021 -1.4(16) . . . . ?
C00J C01F C01J C021 -1.5(15) . . . . ?
C00L C010 C016 C02N 1.3(15) . . . . ?
C00L C010 C01L C03Y 46(2) . . . . ?
C00L C010 C01L C041 -73.0(14) . . . . ?
C00L C010 C01L C042 172.4(14) . . . . ?
C00M O006 C028 C01Y 172.4(8) . . . . ?
C00M C01W C02V C01S 3.5(16) . . . . ?
C00N N00H C02T C02P -1.3(14) . . . . ?
C00N N00H C02T C02Y -178.4(9) . . . . ?
C00N C00O C030 C01T 178.7(9) . . . . ?
C00O N00F C00W C01U 2.9(14) . . . . ?
C00O N00F C00W C02J -177.6(8) . . . . ?
C00O C00N C022 C01M -179.9(9) . . . . ?
C00P C00Y C01O C012 -179.8(9) . . . . ?
C00P C00Y C01O C036 -2.3(15) . . . . ?
C00P C011 C01D C036 -1.2(16) . . . . ?
C00Q N008 N00G N007 2.3(10) . . . . ?
C00R C01A C01R C02G 3.2(15) . . . . ?
C00S N007 N00G N008 -1.3(11) . . . . ?
C00S N007 C032 C013 -83.6(12) . . . . ?
C00S C00Q C02S O003 163.9(9) . . . . ?
C00V C00J C01F C01J 2.3(15) . . . . ?
C00V C014 C021 C00Z 176.7(9) . . . . ?
C00V C014 C021 C01J 2.1(15) . . . . ?
C00W N00F C00O C00N 179.7(8) . . . . ?
C00W N00F C00O C030 -1.5(13) . . . . ?
C00Y C00P C011 C00Z 179.8(8) . . . . ?
C00Y C00P C011 C01D 3.2(14) . . . . ?
C00Y C01O C036 C01D 4.4(16) . . . . ?
C00Z C011 C01D C036 -177.6(10) . . . . ?
C00Z C01P C024 C02H 178.0(9) . . . . ?
C010 C00L C02D C00T 1.3(17) . . . . ?
C010 C016 C02N C00T -0.8(16) . . . . ?
C011 C00P C00Y C01O -1.4(15) . . . . ?
C011 C00Z C01P C019 -61.0(11) . . . . ?
C011 C00Z C01P C024 121.2(10) . . . . ?
C011 C00Z C021 C014 -61.9(11) . . . . ?
C011 C00Z C021 C01J 112.5(10) . . . . ?
C011 C00Z C02G C00U 0.1(13) . . . . ?
C011 C00Z C02G C01R 179.9(8) . . . . ?
C011 C01D C036 C01O -2.7(19) . . . . ?
C012 C01O C036 C01D -178.1(11) . . . . ?
C013 C025 C02A C015 -174.0(9) . . . . ?
C016 C010 C01L C03Y -134.2(16) . . . . ?
C016 C010 C01L C041 106.7(13) . . . . ?
C016 C010 C01L C042 -8(2) . . . . ?
C017 O004 C03F C023 169.3(8) . . . . ?
C017 C01H C02M C01E -5.6(15) . . . . ?
C017 C01I C035 C01E -2.4(14) . . . . ?
C018 C02W C031 C033 2.1(18) . . . . ?
C019 C01P C024 C02H 0.2(14) . . . . ?
C01A C00R C01B C00U 0.2(14) . . . . ?
C01A C00R C02Q C03S -30.4(18) . . . . ?
C01A C00R C02Q C03W 88.8(14) . . . . ?
C01A C00R C02Q C03X -149.6(14) . . . . ?
C01A C01R C02G C00U -3.9(14) . . . . ?
C01A C01R C02G C00Z 176.3(9) . . . . ?
C01B C00R C01A C01R -1.3(15) . . . . ?
C01B C00R C02Q C03S 153.1(14) . . . . ?
C01B C00R C02Q C03W -87.7(15) . . . . ?
C01B C00R C02Q C03X 33.9(17) . . . . ?
C01B C00U C02G C00Z -177.4(9) . . . . ?
C01B C00U C02G C01R 2.8(14) . . . . ?
C01C C01S C02V C01W 0.6(15) . . . . ?
C01C C01S C02Z C00T 47.0(13) . . . . ?
C01C C01S C02Z C00X 166.1(9) . . . . ?
C01C C01S C02Z C018 -77.2(12) . . . . ?
C01F C00J C00V C014 -0.9(15) . . . . ?
C01F C01J C021 C00Z -175.1(8) . . . . ?
C01F C01J C021 C014 -0.7(14) . . . . ?
C01G C00M C01W C02V -6.4(16) . . . . ?
C01G C01C C01S C02V -1.9(15) . . . . ?
C01G C01C C01S C02Z 175.1(9) . . . . ?
C01H C017 C01I C035 0.8(14) . . . . ?
C01I C017 C01H C02M 3.2(15) . . . . ?
C01K C023 C03F O004 -61.2(11) . . . . ?
C01L C010 C016 C02N -178.5(11) . . . . ?
C01M C02P C02T N00H 2.6(16) . . . . ?
C01M C02P C02T C02Y 179.5(10) . . . . ?
C01N C027 C039 C02X 0.8(15) . . . . ?
C01P C00Z C011 C00P 178.1(8) . . . . ?
C01P C00Z C011 C01D -5.6(13) . . . . ?
C01P C00Z C021 C014 59.0(11) . . . . ?
C01P C00Z C021 C01J -126.7(9) . . . . ?
C01P C00Z C02G C00U -122.5(10) . . . . ?
C01P C00Z C02G C01R 57.4(11) . . . . ?
C01P C019 C020 C00K 2.4(16) . . . . ?
C01P C024 C02H C00K 0.3(15) . . . . ?
C01Q O009 C02X C02U 179.1(9) . . . . ?
C01Q O009 C02X C039 0.8(14) . . . . ?
C01Q C02L C034 C01K 50.3(13) . . . . ?
C01S C01C C01G C00M -1.0(16) . . . . ?
C01U C00W C02J O00A -13.4(13) . . . . ?
C01U C01T C030 C00O 0.4(15) . . . . ?
C01V C01Z C029 C02C -1.4(16) . . . . ?
C01V C01Z C03G C03I -175.7(11) . . . . ?
C01V C01Z C03G C03J 66.8(14) . . . . ?
C01V C01Z C03G C03O -55.5(15) . . . . ?
C01W C00M C01G C01C 5.2(15) . . . . ?
C01Z C01V C02O C00X 0.8(17) . . . . ?
C01Z C029 C02C C00X 1.4(17) . . . . ?
C020 C00K C02H C024 0.5(14) . . . . ?
C020 C00K C03B C03D -171.6(10) . . . . ?
C020 C00K C03B C03H 68.9(12) . . . . ?
C020 C00K C03B C03Q -50.8(14) . . . . ?
C020 C019 C01P C00Z -179.5(9) . . . . ?
C020 C019 C01P C024 -1.5(14) . . . . ?
C021 C00Z C011 C00P -61.3(10) . . . . ?
C021 C00Z C011 C01D 115.0(10) . . . . ?
C021 C00Z C01P C019 -177.1(8) . . . . ?
C021 C00Z C01P C024 5.1(13) . . . . ?
C021 C00Z C02G C00U 116.5(10) . . . . ?
C021 C00Z C02G C01R -63.7(10) . . . . ?
C022 C00N C00O N00F -175.6(9) . . . . ?
C022 C00N C00O C030 5.7(14) . . . . ?
C022 C01M C02P C02T -1.6(16) . . . . ?
C023 C01K C034 C02L 63.9(12) . . . . ?
C025 C013 C032 N007 -179.0(8) . . . . ?
C027 C01N C02B O00B 122.8(11) . . . . ?
C027 C01N C038 C02U 2.1(15) . . . . ?
C028 O006 C00M C01G 6.1(15) . . . . ?
C028 O006 C00M C01W -178.5(9) . . . . ?
C028 C01Y C02I O003 64.9(11) . . . . ?
C029 C01Z C03G C03I 1.6(17) . . . . ?
C029 C01Z C03G C03J -115.8(13) . . . . ?
C029 C01Z C03G C03O 121.8(12) . . . . ?
C02A C015 C02R O005 -69.8(11) . . . . ?
C02B O00B C02Y C02T -175.5(8) . . . . ?
C02B C01N C027 C039 176.5(9) . . . . ?
C02B C01N C038 C02U -176.7(9) . . . . ?
C02C C00X C02O C01V -0.7(15) . . . . ?
C02C C00X C02Z C00T 9.7(13) . . . . ?
C02C C00X C02Z C018 131.6(10) . . . . ?
C02C C00X C02Z C01S -108.8(11) . . . . ?
C02D C00L C010 C016 -1.6(16) . . . . ?
C02D C00L C010 C01L 178.2(11) . . . . ?
C02D C00T C02N C016 0.4(15) . . . . ?
C02D C00T C02Z C00X 94.8(11) . . . . ?
C02D C00T C02Z C018 -22.8(14) . . . . ?
C02D C00T C02Z C01S -145.5(9) . . . . ?
C02E C033 C03N C03L 175.3(11) . . . . ?
C02E C033 C03N C03M -65.0(14) . . . . ?
C02E C033 C03N C03P 56.3(14) . . . . ?
C02F C018 C02W C031 -2.0(15) . . . . ?
C02F C018 C02Z C00T -98.4(11) . . . . ?
C02F C018 C02Z C00X 142.2(10) . . . . ?
C02F C018 C02Z C01S 23.0(13) . . . . ?
C02F C02E C033 C031 1.2(17) . . . . ?
C02F C02E C033 C03N 175.9(10) . . . . ?
C02G C00U C01B C00R -1.1(15) . . . . ?
C02G C00Z C011 C00P 59.2(11) . . . . ?
C02G C00Z C011 C01D -124.5(10) . . . . ?
C02G C00Z C01P C019 62.1(11) . . . . ?
C02G C00Z C01P C024 -115.7(10) . . . . ?
C02G C00Z C021 C014 176.5(8) . . . . ?
C02G C00Z C021 C01J -9.2(12) . . . . ?
C02H C00K C020 C019 -1.8(15) . . . . ?
C02H C00K C03B C03D 11.1(14) . . . . ?
C02H C00K C03B C03H -108.4(11) . . . . ?
C02H C00K C03B C03Q 131.9(12) . . . . ?
C02I O003 C02S C00Q 154.0(8) . . . . ?
C02I C01Y C028 O006 -178.4(8) . . . . ?
C02J O00A C02K C01E 55.9(11) . . . . ?
C02J C00W C01U C01T 178.1(9) . . . . ?
C02K O00A C02J C00W 172.1(8) . . . . ?
C02K C01E C02M C01H -179.9(9) . . . . ?
C02K C01E C035 C01I -176.0(9) . . . . ?
C02M C01E C02K O00A -108.3(11) . . . . ?
C02M C01E C035 C01I 0.1(15) . . . . ?
C02N C00T C02D C00L -0.7(15) . . . . ?
C02N C00T C02Z C00X -78.6(12) . . . . ?
C02N C00T C02Z C018 163.8(10) . . . . ?
C02N C00T C02Z C01S 41.2(13) . . . . ?
C02O C00X C02C C029 -0.3(15) . . . . ?
C02O C00X C02Z C00T -169.0(9) . . . . ?
C02O C00X C02Z C018 -47.1(12) . . . . ?
C02O C00X C02Z C01S 72.5(11) . . . . ?
C02O C01V C01Z C029 0.3(17) . . . . ?
C02O C01V C01Z C03G 177.8(11) . . . . ?
C02P C01M C022 C00N -0.5(15) . . . . ?
C02P C02T C02Y O00B 14.2(14) . . . . ?
C02Q C00R C01A C01R -178.0(10) . . . . ?
C02Q C00R C01B C00U 176.9(10) . . . . ?
C02R O005 C00J C00V -4.5(14) . . . . ?
C02R O005 C00J C01F 177.6(9) . . . . ?
C02R C015 C02A C025 -175.1(8) . . . . ?
C02S O003 C02I C01Y 68.4(11) . . . . ?
C02S C00Q C00S N007 179.7(10) . . . . ?
C02T N00H C00N C00O -179.3(8) . . . . ?
C02T N00H C00N C022 -0.9(14) . . . . ?
C02U C02X C039 C027 0.8(14) . . . . ?
C02V C01S C02Z C00T -136.2(10) . . . . ?
C02V C01S C02Z C00X -17.1(13) . . . . ?
C02V C01S C02Z C018 99.6(11) . . . . ?
C02W C018 C02F C02E 1.6(15) . . . . ?
C02W C018 C02Z C00T 79.7(12) . . . . ?
C02W C018 C02Z C00X -39.7(12) . . . . ?
C02W C018 C02Z C01S -159.0(9) . . . . ?
C02W C031 C033 C02E -1.6(17) . . . . ?
C02W C031 C033 C03N -176.2(10) . . . . ?
C02X O009 C01Q C02L -178.4(8) . . . . ?
C02X C02U C038 C01N -0.5(16) . . . . ?
C02Y O00B C02B C01N -62.7(12) . . . . ?
C02Z C00T C02D C00L -174.6(10) . . . . ?
C02Z C00T C02N C016 174.2(10) . . . . ?
C02Z C00X C02C C029 -179.1(9) . . . . ?
C02Z C00X C02O C01V 178.1(9) . . . . ?
C02Z C018 C02F C02E 179.8(10) . . . . ?
C02Z C018 C02W C031 179.8(10) . . . . ?
C02Z C01S C02V C01W -176.4(10) . . . . ?
C030 C01T C01U C00W 0.7(15) . . . . ?
C031 C033 C03N C03L -10.3(16) . . . . ?
C031 C033 C03N C03M 109.3(13) . . . . ?
C031 C033 C03N C03P -129.3(12) . . . . ?
C032 N007 N00G N008 -178.8(8) . . . . ?
C032 N007 C00S C00Q 176.9(9) . . . . ?
C032 C013 C025 C02A -161.0(9) . . . . ?
C033 C02E C02F C018 -1.3(17) . . . . ?
C034 C01K C023 C03F -157.4(8) . . . . ?
C035 C01E C02K O00A 67.7(12) . . . . ?
C035 C01E C02M C01H 4.0(15) . . . . ?
C038 C01N C027 C039 -2.3(15) . . . . ?
C038 C01N C02B O00B -58.4(13) . . . . ?
C038 C02U C02X O009 -179.4(9) . . . . ?
C038 C02U C02X C039 -1.0(15) . . . . ?
C03B C00K C020 C019 -179.3(9) . . . . ?
C03B C00K C02H C024 177.9(9) . . . . ?
C03E C012 C01O C00Y -142.3(11) . . . . ?
C03E C012 C01O C036 40.4(14) . . . . ?
C03F O004 C017 C01H -1.2(14) . . . . ?
C03F O004 C017 C01I 178.1(8) . . . . ?
C03G C01Z C029 C02C -178.8(11) . . . . ?
C03K C012 C01O C00Y 100.0(12) . . . . ?
C03K C012 C01O C036 -77.3(13) . . . . ?
C03R C012 C01O C00Y -19.1(15) . . . . ?
C03R C012 C01O C036 163.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.731(3)
2 0.269(3)

# start Validation Reply Form
_vrf_PLAT341_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01534 Ang.  
RESPONSE: Low precision caused by the disorder of tert-butyl moiety.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_zy_1
_database_code_depnum_ccdc_archive 'CCDC 2504020'
loop_
_audit_author_name
_audit_author_address
'Yulin DENG'
;Department of Chemistry, The University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        4C_CuRot
_chemical_formula_moiety         
'C116 H137 Cu N5 O7, F6 P, 2(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C126 H160 Cu F6 N6 O9 P'
_chemical_formula_weight         2111.10
_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                   14.1927(10)
_cell_length_b                   16.1321(10)
_cell_length_c                   27.927(2)
_cell_angle_alpha                90.618(5)
_cell_angle_beta                 104.435(5)
_cell_angle_gamma                108.908(4)
_cell_volume                     5828.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6701
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      115.919
_cell_measurement_theta_min      5.820
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78643
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        59.342
_diffrn_reflns_theta_max         59.342
_diffrn_reflns_theta_min         1.642
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10747
_reflns_number_total             16816
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         16816
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+8.9782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C040) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(N041) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C03Z) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C03R) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03N) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1, O03M, C03X, C5, C042
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N041, C03Z, C040
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C043, O039, C03T, C03Y, C03U
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C01V(H01D,H01L), C020(H02A,H02B), C022(H02C,H02D), C024(H02E,H02F), C028(H02G,
 H02H), C02B(H02I,H02J), C02H(H02S,H02T), C02I(H02U,H02V), C02L(H02Y,H),
 C02M(H02Z,HA), C02P(H02,HB), C033(H03A,H03B), C035(H03C,H03D), C037(H03H,H03I),
  C03D(H03O,H03P), C03E(H03Q,H03R), C03H(H03Y,HG), C03L(H10,HL), C03T(H19,HY),
 C03X(H22,H28), C03Y(H21,H29), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00T(H00T), C00V(H00V), C010(H010), C011(H011), C013(H013),
 C015(H015), C017(H017), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01S(H01S), C01T(H01T),
 C01U(H01U), C01X(H01X), C01Z(H01Z), C021(H021), C023(H023), C027(H027),
 C029(H029), C02C(H02K), C02F(H02O), C02J(H02W), C02K(H02X), C02S(H3), C02T(H4),
  C02W(H5), C02X(H6), C02Y(H7), C02Z(H8), C030(H030), C034(H034), C038(H038),
 C03A(H03J), C03C(H03N), C03K(H9)
4.c Idealised Me refined as rotating group:
 C02D(H02L,H02M,H02N), C02G(H02P,H02Q,H02R), C02Q(H1,HC,HD), C02R(H2,HE,HF),
 C036(H03E,H03F,H03G), C03B(H03K,H03L,H03M), C03F(H03S,H03T,H03U), C03G(H03V,
 H03W,H03X), C03I(H03Z,HH,HI), C03J(H03,HJ,HK), C03N(H11,HM,HN), C03O(H12,HO,
 HP), C03P(H13,HQ,HR), C03Q(H14,HS,HT), C03R(H15,HU,HV), C03S(H16,HW,HX),
 C03U(H20,HZ,H23), C03V(H17,H24,H25), C03W(H18,H26,H27), C040(H04G,H04H,H04I),
 C042(H04D,H04E,H04F), C043(H04A,H04B,H04C), C1(H1A,H1B,H1C)
;
_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
Cu01 Cu 0.84145(6) 0.34341(5) 0.45901(3) 0.0324(2) Uani 1 1 d . . . . .
P002 P 0.77695(13) 0.83376(10) 0.44074(6) 0.0485(4) Uani 1 1 d . . . . .
O003 O 0.6958(2) 0.2493(2) 0.39447(11) 0.0309(8) Uani 1 1 d . . . . .
O004 O 0.4556(2) 0.3058(2) 0.30348(11) 0.0318(8) Uani 1 1 d . . . . .
O005 O 1.0443(2) 0.1033(2) 0.76539(12) 0.0324(8) Uani 1 1 d . . . . .
F006 F 0.6934(3) 0.7383(2) 0.43035(12) 0.0591(9) Uani 1 1 d . . . . .
F007 F 0.8604(3) 0.9306(2) 0.45038(15) 0.0628(10) Uani 1 1 d . . . . .
F008 F 0.8672(3) 0.7933(2) 0.44699(15) 0.0703(11) Uani 1 1 d . . . . .
F009 F 0.6859(3) 0.8749(2) 0.43291(16) 0.0707(11) Uani 1 1 d . . . . .
F00A F 0.7844(3) 0.8320(3) 0.49745(13) 0.0751(11) Uani 1 1 d . . . . .
O00B O 0.4291(3) -0.0094(2) 0.35162(14) 0.0457(10) Uani 1 1 d . . . . .
O00C O 0.5366(3) 0.3464(3) 0.48515(14) 0.0481(10) Uani 1 1 d . . . . .
O00D O 1.0741(3) 0.3371(2) 0.37064(14) 0.0470(10) Uani 1 1 d . . . . .
O00E O 0.6789(3) 0.0052(2) 0.27966(14) 0.0492(10) Uani 1 1 d . . . . .
F00F F 0.7674(3) 0.8358(2) 0.38210(14) 0.0733(11) Uani 1 1 d . . . . .
N00G N 0.8443(3) 0.1132(3) 0.51004(15) 0.0362(11) Uani 1 1 d . . . . .
N00H N 0.8309(3) 0.2276(3) 0.47501(14) 0.0291(10) Uani 1 1 d . . . . .
N00I N 0.9419(3) 0.4401(3) 0.43261(14) 0.0312(10) Uani 1 1 d . . . . .
N00J N 0.7896(3) 0.4420(3) 0.47013(14) 0.0311(10) Uani 1 1 d . . . . .
N00K N 0.8775(3) 0.2012(3) 0.51664(15) 0.0344(10) Uani 1 1 d . . . . .
C00L C 0.0991(3) 0.2800(3) 0.14599(16) 0.0226(10) Uani 1 1 d . . . . .
C00M C 0.0898(4) 0.1311(3) 0.11222(17) 0.0267(11) Uani 1 1 d . . . . .
H00M H 0.1596 0.1583 0.1116 0.032 Uiso 1 1 calc R U . . .
C00N C 0.0402(3) 0.1818(3) 0.13009(16) 0.0226(10) Uani 1 1 d . . . . .
C00O C 0.2021(3) 0.2868(3) 0.18426(16) 0.0234(11) Uani 1 1 d . . . . .
C00P C 1.3542(3) 0.2643(3) 0.81477(16) 0.0225(10) Uani 1 1 d . . . . .
C00Q C 1.4844(3) 0.4121(3) 0.85817(17) 0.0257(11) Uani 1 1 d . . . . .
C00R C 0.3755(3) 0.3011(3) 0.26290(17) 0.0261(11) Uani 1 1 d . . . . .
C00S C 1.4684(3) 0.3243(3) 0.82936(16) 0.0219(10) Uani 1 1 d . . . . .
C00T C 0.1608(3) 0.4217(3) 0.10516(17) 0.0248(11) Uani 1 1 d . . . . .
H00T H 0.1821 0.4524 0.1373 0.030 Uiso 1 1 calc R U . . .
C00U C 1.5045(4) 0.3502(3) 0.78193(17) 0.0249(11) Uani 1 1 d . . . . .
C00V C 0.2977(3) 0.3444(3) 0.18454(16) 0.0239(11) Uani 1 1 d . . . . .
H00V H 0.3047 0.3795 0.1577 0.029 Uiso 1 1 calc R U . . .
C00W C 1.5323(4) 0.2733(3) 0.86168(17) 0.0267(11) Uani 1 1 d . . . . .
C00X C 1.5704(4) 0.4143(3) 0.69645(17) 0.0281(11) Uani 1 1 d . . . . .
C00Y C 0.0385(3) 0.3238(3) 0.17023(16) 0.0236(10) Uani 1 1 d . . . . .
C00Z C 1.5144(4) 0.5793(3) 0.90659(17) 0.0274(11) Uani 1 1 d . . . . .
C010 C 0.2809(4) 0.2407(3) 0.26230(18) 0.0286(11) Uani 1 1 d . . . . .
H010 H 0.2743 0.2040 0.2885 0.034 Uiso 1 1 calc R U . . .
C011 C 1.4611(4) 0.5550(3) 0.85676(17) 0.0270(11) Uani 1 1 d . . . . .
H011 H 1.4330 0.5948 0.8385 0.032 Uiso 1 1 calc R U . . .
C012 C 0.1169(3) 0.3306(3) 0.09984(16) 0.0243(11) Uani 1 1 d . . . . .
C013 C 1.2727(4) 0.2930(3) 0.81747(17) 0.0274(11) Uani 1 1 d . . . . .
H013 H 1.2876 0.3514 0.8314 0.033 Uiso 1 1 calc R U . . .
C014 C -0.0606(4) -0.0003(3) 0.09630(17) 0.0252(11) Uani 1 1 d . . . . .
C015 C 1.4475(3) 0.4752(3) 0.83297(17) 0.0255(11) Uani 1 1 d . . . . .
H015 H 1.4124 0.4624 0.7986 0.031 Uiso 1 1 calc R U . . .
C016 C 1.6463(4) 0.1825(3) 0.92611(19) 0.0327(12) Uani 1 1 d . . . . .
C017 C 0.3859(4) 0.3527(3) 0.22380(17) 0.0269(11) Uani 1 1 d . . . . .
H017 H 0.4514 0.3931 0.2235 0.032 Uiso 1 1 calc R U . . .
C018 C -0.1140(4) -0.0963(3) 0.07517(18) 0.0309(12) Uani 1 1 d . . . . .
C019 C 0.1423(4) 0.4283(3) 0.01661(18) 0.0304(12) Uani 1 1 d . . . . .
C01A C 0.0718(4) 0.3597(3) 0.21916(17) 0.0261(11) Uani 1 1 d . . . . .
H01A H 0.1363 0.3590 0.2391 0.031 Uiso 1 1 calc R U . . .
C01B C 0.1744(4) 0.4691(3) 0.06492(18) 0.0287(11) Uani 1 1 d . . . . .
H01B H 0.2065 0.5313 0.0704 0.034 Uiso 1 1 calc R U . . .
C01C C 1.6322(4) 0.4461(3) 0.74454(18) 0.0304(12) Uani 1 1 d . . . . .
H01C H 1.6981 0.4901 0.7491 0.036 Uiso 1 1 calc R U . . .
C01D C 1.5341(4) 0.6704(3) 0.93150(18) 0.0301(12) Uani 1 1 d . . . . .
C01E C 0.0415(4) 0.0435(3) 0.09554(17) 0.0295(12) Uani 1 1 d . . . . .
H01E H 0.0782 0.0121 0.0832 0.035 Uiso 1 1 calc R U . . .
C01F C 0.1953(4) 0.2333(3) 0.22352(18) 0.0286(11) Uani 1 1 d . . . . .
H01F H 0.1305 0.1911 0.2234 0.034 Uiso 1 1 calc R U . . .
C01G C 1.4438(4) 0.3168(3) 0.73370(17) 0.0284(11) Uani 1 1 d . . . . .
H01G H 1.3789 0.2715 0.7291 0.034 Uiso 1 1 calc R U . . .
C01H C -0.1125(4) 0.3673(3) 0.16276(17) 0.0281(11) Uani 1 1 d . . . . .
H01H H -0.1761 0.3698 0.1426 0.034 Uiso 1 1 calc R U . . .
C01I C -0.1087(4) 0.0483(3) 0.11607(17) 0.0292(11) Uani 1 1 d . . . . .
H01I H -0.1773 0.0203 0.1184 0.035 Uiso 1 1 calc R U . . .
C01J C 1.1709(4) 0.2386(3) 0.80038(17) 0.0287(11) Uani 1 1 d . . . . .
H01J H 1.1168 0.2604 0.8017 0.034 Uiso 1 1 calc R U . . .
C01K C 0.0848(4) 0.2888(3) 0.05209(18) 0.0317(12) Uani 1 1 d . . . . .
H01K H 0.0534 0.2265 0.0468 0.038 Uiso 1 1 calc R U . . .
C01L C 1.1474(4) 0.1525(3) 0.78142(17) 0.0281(11) Uani 1 1 d . . . . .
C01M C 1.2268(4) 0.1212(3) 0.78001(17) 0.0271(11) Uani 1 1 d . . . . .
H01M H 1.2121 0.0620 0.7676 0.032 Uiso 1 1 calc R U . . .
C01N C 1.6185(4) 0.2604(3) 0.85282(18) 0.0325(12) Uani 1 1 d . . . . .
H01N H 1.6406 0.2822 0.8246 0.039 Uiso 1 1 calc R U . . .
C01O C 0.1518(4) 0.4783(4) -0.02926(18) 0.0348(12) Uani 1 1 d . . . . .
C01P C -0.0589(4) 0.1379(3) 0.13271(17) 0.0262(11) Uani 1 1 d . . . . .
H01P H -0.0944 0.1691 0.1461 0.031 Uiso 1 1 calc R U . . .
C01Q C 1.3289(4) 0.1778(3) 0.79711(17) 0.0262(11) Uani 1 1 d . . . . .
H01Q H 1.3831 0.1558 0.7965 0.031 Uiso 1 1 calc R U . . .
C01R C -0.0808(4) 0.4000(3) 0.21257(17) 0.0279(11) Uani 1 1 d . . . . .
C01S C 0.0979(4) 0.3370(3) 0.01163(18) 0.0334(12) Uani 1 1 d . . . . .
H01S H 0.0755 0.3063 -0.0206 0.040 Uiso 1 1 calc R U . . .
C01T C 1.5995(4) 0.4151(3) 0.78594(18) 0.0289(11) Uani 1 1 d . . . . .
H01T H 1.6437 0.4390 0.8181 0.035 Uiso 1 1 calc R U . . .
C01U C 1.5018(4) 0.2363(3) 0.90292(18) 0.0309(12) Uani 1 1 d . . . . .
H01U H 1.4414 0.2415 0.9096 0.037 Uiso 1 1 calc R U . . .
C01V C 0.6284(4) 0.3544(3) 0.35244(19) 0.0336(12) Uani 1 1 d . . . . .
H01D H 0.6957 0.4026 0.3591 0.040 Uiso 1 1 calc R U . . .
H01L H 0.5995 0.3561 0.3811 0.040 Uiso 1 1 calc R U . . .
C01W C 0.9379(4) 0.5206(3) 0.44200(17) 0.0339(13) Uani 1 1 d . . . . .
C01X C -0.0546(4) 0.3313(3) 0.14170(17) 0.0288(11) Uani 1 1 d . . . . .
H01X H -0.0780 0.3111 0.1073 0.035 Uiso 1 1 calc R U . . .
C01Y C 1.6026(4) 0.4480(3) 0.64993(18) 0.0325(12) Uani 1 1 d . . . . .
C01Z C 1.5575(4) 0.1927(3) 0.93403(18) 0.0327(12) Uani 1 1 d . . . . .
H01Z H 1.5345 0.1690 0.9617 0.039 Uiso 1 1 calc R U . . .
C020 C 1.0178(4) 0.0147(3) 0.74483(19) 0.0344(12) Uani 1 1 d . . . . .
H02A H 1.0408 -0.0211 0.7708 0.041 Uiso 1 1 calc R U . . .
H02B H 1.0518 0.0133 0.7180 0.041 Uiso 1 1 calc R U . . .
C021 C 0.7753(4) 0.0819(3) 0.46563(19) 0.0374(13) Uani 1 1 d . . . . .
H021 H 0.7395 0.0221 0.4527 0.045 Uiso 1 1 calc R U . . .
C022 C 0.5552(4) 0.3680(3) 0.30570(18) 0.0321(12) Uani 1 1 d . . . . .
H02C H 0.5536 0.4289 0.3074 0.038 Uiso 1 1 calc R U . . .
H02D H 0.5774 0.3575 0.2760 0.038 Uiso 1 1 calc R U . . .
C023 C 1.4763(4) 0.3484(3) 0.69204(18) 0.0303(12) Uani 1 1 d . . . . .
H023 H 1.4328 0.3242 0.6598 0.036 Uiso 1 1 calc R U . . .
C024 C 0.6443(4) 0.2676(3) 0.34677(17) 0.0310(12) Uani 1 1 d . . . . .
H02E H 0.5768 0.2203 0.3335 0.037 Uiso 1 1 calc R U . . .
H02F H 0.6866 0.2699 0.3232 0.037 Uiso 1 1 calc R U . . .
C025 C 1.0160(4) 0.4315(4) 0.41242(18) 0.0359(13) Uani 1 1 d . . . . .
C026 C 0.7056(4) 0.4369(3) 0.48583(17) 0.0353(13) Uani 1 1 d . . . . .
C027 C 0.0136(4) 0.3968(3) 0.24000(17) 0.0278(11) Uani 1 1 d . . . . .
H027 H 0.0391 0.4204 0.2739 0.033 Uiso 1 1 calc R U . . .
C028 C 0.7103(4) 0.1666(3) 0.39226(19) 0.0368(13) Uani 1 1 d . . . . .
H02G H 0.7500 0.1643 0.3680 0.044 Uiso 1 1 calc R U . . .
H02H H 0.6426 0.1186 0.3818 0.044 Uiso 1 1 calc R U . . .
C029 C 1.5372(4) 0.4367(3) 0.90776(18) 0.0376(13) Uani 1 1 d . . . . .
H029 H 1.5644 0.3969 0.9265 0.045 Uiso 1 1 calc R U . . .
C02A C 0.4394(4) 0.0532(4) 0.3881(2) 0.0412(14) Uani 1 1 d . . . . .
C02B C 0.8891(4) 0.0205(4) 0.63617(19) 0.0397(13) Uani 1 1 d . . . . .
H02I H 0.8656 -0.0427 0.6242 0.048 Uiso 1 1 calc R U . . .
H02J H 0.9654 0.0435 0.6435 0.048 Uiso 1 1 calc R U . . .
C02C C 1.0094(4) 0.5953(4) 0.43126(19) 0.0416(14) Uani 1 1 d . . . . .
H02K H 1.0056 0.6520 0.4376 0.050 Uiso 1 1 calc R U . . .
C02D C -0.0509(4) -0.1521(3) 0.1025(2) 0.0359(12) Uani 1 1 d . . . . .
H02L H 0.0159 -0.1356 0.0946 0.054 Uiso 1 1 calc R U . . .
H02M H -0.0891 -0.2146 0.0918 0.054 Uiso 1 1 calc R U . . .
H02N H -0.0395 -0.1413 0.1384 0.054 Uiso 1 1 calc R U . . .
C02E C 0.7683(4) 0.1564(3) 0.44310(18) 0.0323(12) Uani 1 1 d . . . . .
C02F C 1.5513(4) 0.5174(4) 0.9306(2) 0.0445(15) Uani 1 1 d . . . . .
H02O H 1.5884 0.5313 0.9647 0.053 Uiso 1 1 calc R U . . .
C02G C -0.2242(4) -0.1334(3) 0.0813(2) 0.0362(12) Uani 1 1 d . . . . .
H02P H -0.2220 -0.1262 0.1165 0.054 Uiso 1 1 calc R U . . .
H02Q H -0.2541 -0.1961 0.0691 0.054 Uiso 1 1 calc R U . . .
H02R H -0.2668 -0.1016 0.0621 0.054 Uiso 1 1 calc R U . . .
C02H C 0.8438(4) 0.0695(4) 0.59472(19) 0.0408(14) Uani 1 1 d . . . . .
H02S H 0.7674 0.0436 0.5852 0.049 Uiso 1 1 calc R U . . .
H02T H 0.8631 0.1321 0.6071 0.049 Uiso 1 1 calc R U . . .
C02I C 0.6392(4) 0.3463(4) 0.49137(19) 0.0396(13) Uani 1 1 d . . . . .
H02U H 0.6402 0.3034 0.4660 0.047 Uiso 1 1 calc R U . . .
H02V H 0.6655 0.3292 0.5247 0.047 Uiso 1 1 calc R U . . .
C02J C 1.6734(4) 0.2161(4) 0.8846(2) 0.0393(13) Uani 1 1 d . . . . .
H02W H 1.7323 0.2088 0.8773 0.047 Uiso 1 1 calc R U . . .
C02K C 0.9370(5) 0.1095(4) 0.3654(2) 0.0453(15) Uani 1 1 d . . . . .
H02X H 0.9778 0.1030 0.3967 0.054 Uiso 1 1 calc R U . . .
C02L C 0.9014(4) -0.0216(4) 0.72426(19) 0.0384(13) Uani 1 1 d . . . . .
H02Y H 0.8691 -0.0206 0.7518 0.046 Uiso 1 1 calc R U . . .
H H 0.8811 -0.0838 0.7109 0.046 Uiso 1 1 calc R U . . .
C02M C 1.0111(4) 0.3382(3) 0.4023(2) 0.0381(13) Uani 1 1 d . . . . .
H02Z H 1.0355 0.3148 0.4339 0.046 Uiso 1 1 calc R U . . .
HA H 0.9388 0.3006 0.3864 0.046 Uiso 1 1 calc R U . . .
C02N C 0.8526(4) 0.5223(3) 0.46252(17) 0.0348(13) Uani 1 1 d . . . . .
C02O C 0.7786(5) 0.0586(4) 0.3011(2) 0.0451(15) Uani 1 1 d . . . . .
C02P C 0.8831(5) 0.0638(4) 0.54971(19) 0.0420(14) Uani 1 1 d . . . . .
H02 H 0.9596 0.0872 0.5597 0.050 Uiso 1 1 calc R U . . .
HB H 0.8614 0.0012 0.5367 0.050 Uiso 1 1 calc R U . . .
C02Q C 0.2198(5) 0.4495(4) -0.0559(2) 0.0449(14) Uani 1 1 d . . . . .
H1 H 0.2223 0.4794 -0.0861 0.067 Uiso 1 1 calc R U . . .
HC H 0.1909 0.3857 -0.0647 0.067 Uiso 1 1 calc R U . . .
HD H 0.2899 0.4650 -0.0338 0.067 Uiso 1 1 calc R U . . .
C02R C -0.1202(5) -0.1040(4) 0.01956(18) 0.0411(13) Uani 1 1 d . . . . .
H2 H -0.1612 -0.0695 0.0022 0.062 Uiso 1 1 calc R U . . .
HE H -0.1529 -0.1659 0.0060 0.062 Uiso 1 1 calc R U . . .
HF H -0.0503 -0.0815 0.0150 0.062 Uiso 1 1 calc R U . . .
C02S C 0.8404(5) 0.0473(4) 0.3461(2) 0.0445(14) Uani 1 1 d . . . . .
H3 H 0.8164 -0.0024 0.3633 0.053 Uiso 1 1 calc R U . . .
C02T C 0.7489(5) 0.5930(4) 0.4897(2) 0.0488(16) Uani 1 1 d . . . . .
H4 H 0.7356 0.6451 0.4972 0.059 Uiso 1 1 calc R U . . .
C02U C -0.1492(4) 0.4365(4) 0.23517(18) 0.0394(14) Uani 1 1 d . . . . .
C02V C 1.7068(4) 0.1335(4) 0.9619(2) 0.0418(14) Uani 1 1 d . . . . .
C02W C 1.0892(4) 0.5040(4) 0.40136(19) 0.0394(13) Uani 1 1 d . . . . .
H5 H 1.1408 0.4970 0.3872 0.047 Uiso 1 1 calc R U . . .
C02X C 0.4102(4) 0.1236(4) 0.3712(2) 0.0381(13) Uani 1 1 d . . . . .
H6 H 0.3847 0.1260 0.3366 0.046 Uiso 1 1 calc R U . . .
C02Y C 0.4180(4) 0.1899(4) 0.4044(2) 0.0413(14) Uani 1 1 d . . . . .
H7 H 0.3969 0.2377 0.3925 0.050 Uiso 1 1 calc R U . . .
C02Z C 0.8333(5) 0.5986(4) 0.4723(2) 0.0423(14) Uani 1 1 d . . . . .
H8 H 0.8776 0.6541 0.4670 0.051 Uiso 1 1 calc R U . . .
C030 C 0.6832(5) 0.5118(4) 0.49643(19) 0.0443(15) Uani 1 1 d . . . . .
H030 H 0.6244 0.5074 0.5080 0.053 Uiso 1 1 calc R U . . .
C031 C 0.4562(5) 0.1891(4) 0.4555(2) 0.0456(14) Uani 1 1 d . . . . .
C032 C 0.9766(5) 0.1815(4) 0.3404(2) 0.0482(15) Uani 1 1 d . . . . .
C033 C 0.8588(4) 0.0295(4) 0.68308(19) 0.0405(14) Uani 1 1 d . . . . .
H03A H 0.7825 0.0083 0.6755 0.049 Uiso 1 1 calc R U . . .
H03B H 0.8842 0.0927 0.6955 0.049 Uiso 1 1 calc R U . . .
C034 C 1.0852(5) 0.5863(4) 0.4115(2) 0.0445(15) Uani 1 1 d . . . . .
H034 H 1.1352 0.6371 0.4047 0.053 Uiso 1 1 calc R U . . .
C035 C 0.6277(5) -0.0575(4) 0.3095(2) 0.0476(15) Uani 1 1 d . . . . .
H03C H 0.6441 -0.0299 0.3437 0.057 Uiso 1 1 calc R U . . .
H03D H 0.6514 -0.1089 0.3110 0.057 Uiso 1 1 calc R U . . .
C036 C 0.1965(5) 0.5772(4) -0.0166(2) 0.0543(17) Uani 1 1 d . . . . .
H03E H 0.2665 0.5931 0.0055 0.081 Uiso 1 1 calc R U . . .
H03F H 0.1529 0.5965 -0.0001 0.081 Uiso 1 1 calc R U . . .
H03G H 0.1992 0.6060 -0.0472 0.081 Uiso 1 1 calc R U . . .
C037 C 0.4675(5) 0.2639(4) 0.4920(2) 0.0562(17) Uani 1 1 d . . . . .
H03H H 0.3987 0.2692 0.4887 0.067 Uiso 1 1 calc R U . . .
H03I H 0.4925 0.2494 0.5261 0.067 Uiso 1 1 calc R U . . .
C038 C 0.9137(6) 0.1875(4) 0.2939(2) 0.0544(17) Uani 1 1 d . . . . .
H038 H 0.9399 0.2342 0.2753 0.065 Uiso 1 1 calc R U . . .
O039 O -0.3996(5) 0.1399(4) 0.1727(2) 0.0996(16) Uani 1 1 d . U . . .
C03A C 0.4772(6) 0.0500(4) 0.4385(2) 0.0609(18) Uani 1 1 d . . . . .
H03J H 0.4977 0.0019 0.4504 0.073 Uiso 1 1 calc R U . . .
C03B C 1.6993(5) 0.5305(4) 0.6624(2) 0.0473(15) Uani 1 1 d . . . . .
H03K H 1.6865 0.5769 0.6801 0.071 Uiso 1 1 calc R U . . .
H03L H 1.7159 0.5510 0.6316 0.071 Uiso 1 1 calc R U . . .
H03M H 1.7574 0.5165 0.6835 0.071 Uiso 1 1 calc R U . . .
C03C C 0.8171(5) 0.1294(4) 0.2746(2) 0.0486(15) Uani 1 1 d . . . . .
H03N H 0.7759 0.1366 0.2435 0.058 Uiso 1 1 calc R U . . .
C03D C 0.4584(5) -0.0847(4) 0.3660(2) 0.0526(16) Uani 1 1 d . . . . .
H03O H 0.4126 -0.1206 0.3852 0.063 Uiso 1 1 calc R U . . .
H03P H 0.5304 -0.0655 0.3872 0.063 Uiso 1 1 calc R U . . .
C03E C 0.5128(5) -0.0864(4) 0.2859(2) 0.0517(16) Uani 1 1 d . . . . .
H03Q H 0.4961 -0.1237 0.2545 0.062 Uiso 1 1 calc R U . . .
H03R H 0.4930 -0.0337 0.2776 0.062 Uiso 1 1 calc R U . . .
C03F C 1.6276(6) 0.3766(4) 0.6245(2) 0.0604(18) Uani 1 1 d . . . . .
H03S H 1.6817 0.3610 0.6480 0.091 Uiso 1 1 calc R U . . .
H03T H 1.6519 0.3986 0.5956 0.091 Uiso 1 1 calc R U . . .
H03U H 1.5654 0.3244 0.6137 0.091 Uiso 1 1 calc R U . . .
C03G C 0.0433(5) 0.4556(5) -0.0656(2) 0.065(2) Uani 1 1 d . . . . .
H03V H 0.0478 0.4898 -0.0942 0.097 Uiso 1 1 calc R U . . .
H03W H -0.0030 0.4700 -0.0487 0.097 Uiso 1 1 calc R U . . .
H03X H 0.0160 0.3926 -0.0770 0.097 Uiso 1 1 calc R U . . .
C03H C 0.4489(5) -0.1380(4) 0.3196(2) 0.0542(16) Uani 1 1 d . . . . .
H03Y H 0.3753 -0.1611 0.3006 0.065 Uiso 1 1 calc R U . . .
HG H 0.4712 -0.1891 0.3291 0.065 Uiso 1 1 calc R U . . .
C03I C -0.1685(5) 0.5123(4) 0.2085(2) 0.0584(18) Uani 1 1 d . . . . .
H03Z H -0.2128 0.5343 0.2232 0.088 Uiso 1 1 calc R U . . .
HH H -0.2027 0.4925 0.1733 0.088 Uiso 1 1 calc R U . . .
HI H -0.1025 0.5595 0.2117 0.088 Uiso 1 1 calc R U . . .
C03J C 1.5163(5) 0.4707(5) 0.6138(2) 0.0623(19) Uani 1 1 d . . . . .
H03 H 1.4549 0.4178 0.6034 0.093 Uiso 1 1 calc R U . . .
HJ H 1.5392 0.4929 0.5847 0.093 Uiso 1 1 calc R U . . .
HK H 1.4996 0.5159 0.6303 0.093 Uiso 1 1 calc R U . . .
C03K C 0.4847(6) 0.1188(4) 0.4713(2) 0.0606(18) Uani 1 1 d . . . . .
H9 H 0.5105 0.1168 0.5059 0.073 Uiso 1 1 calc R U . . .
C03L C 1.0799(5) 0.2505(4) 0.3630(3) 0.0568(17) Uani 1 1 d . . . . .
H10 H 1.1116 0.2333 0.3954 0.068 Uiso 1 1 calc R U . . .
HL H 1.1256 0.2528 0.3411 0.068 Uiso 1 1 calc R U . . .
O03M O 0.2055(6) -0.2189(6) 0.2167(3) 0.141(2) Uani 1 1 d . U . . .
C03N C -0.1064(6) 0.4611(6) 0.2901(2) 0.076(2) Uani 1 1 d . U . . .
H11 H -0.0410 0.5103 0.2967 0.114 Uiso 1 1 calc R U . . .
HM H -0.0943 0.4104 0.3063 0.114 Uiso 1 1 calc R U . . .
HN H -0.1558 0.4785 0.3033 0.114 Uiso 1 1 calc R U . . .
C03O C -0.2537(5) 0.3608(5) 0.2284(3) 0.069(2) Uani 1 1 d . . . . .
H12 H -0.3019 0.3830 0.2396 0.103 Uiso 1 1 calc R U . . .
HO H -0.2424 0.3132 0.2480 0.103 Uiso 1 1 calc R U . . .
HP H -0.2827 0.3383 0.1932 0.103 Uiso 1 1 calc R U . . .
C03P C 1.6395(6) 0.0400(5) 0.9624(4) 0.095(3) Uani 1 1 d . . . . .
H13 H 1.6749 0.0127 0.9889 0.142 Uiso 1 1 calc R U . . .
HQ H 1.6257 0.0070 0.9303 0.142 Uiso 1 1 calc R U . . .
HR H 1.5741 0.0394 0.9683 0.142 Uiso 1 1 calc R U . . .
C03Q C 1.5769(8) 0.6777(5) 0.9874(3) 0.094(3) Uani 1 1 d . . . . .
H14 H 1.6460 0.6727 0.9953 0.140 Uiso 1 1 calc R U . . .
HS H 1.5312 0.6304 1.0011 0.140 Uiso 1 1 calc R U . . .
HT H 1.5812 0.7348 1.0019 0.140 Uiso 1 1 calc R U . . .
C03R C 1.6119(7) 0.7380(5) 0.9125(4) 0.099(3) Uani 1 1 d . U . . .
H15 H 1.6266 0.7960 0.9296 0.148 Uiso 1 1 calc R U . . .
HU H 1.5847 0.7388 0.8767 0.148 Uiso 1 1 calc R U . . .
HV H 1.6757 0.7237 0.9187 0.148 Uiso 1 1 calc R U . . .
C03S C 1.4348(6) 0.6909(5) 0.9213(3) 0.091(3) Uani 1 1 d . . . . .
H16 H 1.3819 0.6433 0.9310 0.137 Uiso 1 1 calc R U . . .
HW H 1.4112 0.6965 0.8858 0.137 Uiso 1 1 calc R U . . .
HX H 1.4469 0.7463 0.9405 0.137 Uiso 1 1 calc R U . . .
C03T C -0.4968(8) 0.0970(6) 0.1786(4) 0.097(2) Uani 1 1 d . U . . .
H19 H -0.5041 0.0354 0.1853 0.116 Uiso 1 1 calc R U . . .
HY H -0.5501 0.0961 0.1478 0.116 Uiso 1 1 calc R U . . .
C03U C -0.3792(7) 0.0217(6) 0.1340(4) 0.101(2) Uani 1 1 d . U . . .
H20 H -0.3885 -0.0067 0.1012 0.151 Uiso 1 1 calc R U . . .
HZ H -0.4360 -0.0112 0.1478 0.151 Uiso 1 1 calc R U . . .
H23 H -0.3133 0.0225 0.1562 0.151 Uiso 1 1 calc R U . . .
C03V C 1.7378(8) 0.1789(6) 1.0156(3) 0.103(3) Uani 1 1 d . U . . .
H17 H 1.6755 0.1784 1.0250 0.155 Uiso 1 1 calc R U . . .
H24 H 1.7831 0.2400 1.0169 0.155 Uiso 1 1 calc R U . . .
H25 H 1.7743 0.1471 1.0387 0.155 Uiso 1 1 calc R U . . .
C03W C 1.8063(6) 0.1381(7) 0.9509(4) 0.115(4) Uani 1 1 d . U . . .
H18 H 1.8398 0.1039 0.9736 0.173 Uiso 1 1 calc R U . . .
H26 H 1.8520 0.1997 0.9555 0.173 Uiso 1 1 calc R U . . .
H27 H 1.7923 0.1139 0.9166 0.173 Uiso 1 1 calc R U . . .
C03X C 0.1736(7) -0.1495(7) 0.2008(4) 0.106(2) Uani 1 1 d . U . . .
H22 H 0.1252 -0.1427 0.2194 0.128 Uiso 1 1 calc R U . . .
H28 H 0.1358 -0.1630 0.1652 0.128 Uiso 1 1 calc R U . . .
C03Y C -0.3789(8) 0.1061(7) 0.1298(4) 0.102(2) Uani 1 1 d . U . . .
H21 H -0.4321 0.1075 0.0994 0.122 Uiso 1 1 calc R U . . .
H29 H -0.3107 0.1441 0.1264 0.122 Uiso 1 1 calc R U . . .
C03Z C 0.8635(12) 0.7129(11) 0.3297(4) 0.156(3) Uani 1 1 d . U . . .
C040 C 0.9916(12) 0.7187(11) 0.3227(5) 0.182(5) Uani 1 1 d . U . . .
H04G H 1.0144 0.7653 0.3017 0.273 Uiso 1 1 calc R U . . .
H04H H 0.9868 0.6621 0.3072 0.273 Uiso 1 1 calc R U . . .
H04I H 1.0416 0.7318 0.3555 0.273 Uiso 1 1 calc R U . . .
N041 N 0.7668(9) 0.6048(8) 0.3313(4) 0.157(3) Uani 1 1 d . U . . .
C042 C 0.2550(7) -0.0708(7) 0.2072(4) 0.119(3) Uani 1 1 d . U . . .
H04D H 0.2329 -0.0294 0.1856 0.178 Uiso 1 1 calc R U . . .
H04E H 0.3132 -0.0815 0.1986 0.178 Uiso 1 1 calc R U . . .
H04F H 0.2764 -0.0459 0.2419 0.178 Uiso 1 1 calc R U . . .
C043 C -0.5112(9) 0.1454(6) 0.2219(4) 0.119(3) Uani 1 1 d . U . . .
H04A H -0.5847 0.1263 0.2208 0.179 Uiso 1 1 calc R U . . .
H04B H -0.4860 0.2090 0.2194 0.179 Uiso 1 1 calc R U . . .
H04C H -0.4721 0.1322 0.2532 0.179 Uiso 1 1 calc R U . . .
C1 C 0.1369(11) -0.3763(10) 0.1980(7) 0.192(6) Uani 1 1 d . U . . .
H1A H 0.1731 -0.3679 0.1719 0.288 Uiso 1 1 calc R U . . .
H1B H 0.0695 -0.4229 0.1861 0.288 Uiso 1 1 calc R U . . .
H1C H 0.1781 -0.3931 0.2275 0.288 Uiso 1 1 calc R U . . .
C5 C 0.1223(11) -0.2958(10) 0.2106(7) 0.176(4) Uani 1 1 d . U . . .
H5A H 0.0643 -0.2897 0.1843 0.211 Uiso 1 1 calc R U . . .
H5B H 0.1008 -0.3013 0.2419 0.211 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O003 2.424(3) . ?
Cu01 N00H 1.893(4) . ?
Cu01 N00I 2.029(4) . ?
Cu01 N00J 2.007(4) . ?
P002 F006 1.580(4) . ?
P002 F007 1.596(4) . ?
P002 F008 1.591(4) . ?
P002 F009 1.606(4) . ?
P002 F00A 1.562(4) . ?
P002 F00F 1.611(4) . ?
O003 C024 1.435(5) . ?
O003 C028 1.416(6) . ?
O004 C00R 1.371(5) . ?
O004 C022 1.430(6) . ?
O005 C01L 1.373(6) . ?
O005 C020 1.429(6) . ?
O00B C02A 1.374(7) . ?
O00B C03D 1.437(6) . ?
O00C C02I 1.424(6) . ?
O00C C037 1.423(7) . ?
O00D C02M 1.409(6) . ?
O00D C03L 1.443(7) . ?
O00E C02O 1.371(7) . ?
O00E C035 1.445(7) . ?
N00G N00K 1.337(6) . ?
N00G C021 1.346(7) . ?
N00G C02P 1.472(6) . ?
N00H N00K 1.334(5) . ?
N00H C02E 1.351(6) . ?
N00I C01W 1.344(6) . ?
N00I C025 1.353(7) . ?
N00J C026 1.349(7) . ?
N00J C02N 1.368(7) . ?
C00L C00N 1.532(6) . ?
C00L C00O 1.551(6) . ?
C00L C00Y 1.541(6) . ?
C00L C012 1.563(6) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.398(6) . ?
C00M C01E 1.371(7) . ?
C00N C01P 1.375(7) . ?
C00O C00V 1.371(7) . ?
C00O C01F 1.406(6) . ?
C00P C00S 1.542(6) . ?
C00P C013 1.395(6) . ?
C00P C01Q 1.375(6) . ?
C00Q C00S 1.543(6) . ?
C00Q C015 1.408(6) . ?
C00Q C029 1.384(7) . ?
C00R C010 1.377(7) . ?
C00R C017 1.389(6) . ?
C00S C00U 1.550(6) . ?
C00S C00W 1.552(6) . ?
C00T H00T 0.9500 . ?
C00T C012 1.388(7) . ?
C00T C01B 1.384(6) . ?
C00U C01G 1.397(7) . ?
C00U C01T 1.391(7) . ?
C00V H00V 0.9500 . ?
C00V C017 1.411(6) . ?
C00W C01N 1.384(7) . ?
C00W C01U 1.402(7) . ?
C00X C01C 1.394(7) . ?
C00X C01Y 1.531(7) . ?
C00X C023 1.387(7) . ?
C00Y C01A 1.382(6) . ?
C00Y C01X 1.405(6) . ?
C00Z C011 1.391(7) . ?
C00Z C01D 1.529(7) . ?
C00Z C02F 1.377(7) . ?
C010 H010 0.9500 . ?
C010 C01F 1.382(6) . ?
C011 H011 0.9500 . ?
C011 C015 1.375(7) . ?
C012 C01K 1.385(7) . ?
C013 H013 0.9500 . ?
C013 C01J 1.383(7) . ?
C014 C018 1.522(7) . ?
C014 C01E 1.397(7) . ?
C014 C01I 1.383(7) . ?
C015 H015 0.9500 . ?
C016 C01Z 1.392(7) . ?
C016 C02J 1.374(7) . ?
C016 C02V 1.545(7) . ?
C017 H017 0.9500 . ?
C018 C02D 1.546(7) . ?
C018 C02G 1.537(7) . ?
C018 C02R 1.535(7) . ?
C019 C01B 1.393(7) . ?
C019 C01O 1.532(7) . ?
C019 C01S 1.392(7) . ?
C01A H01A 0.9500 . ?
C01A C027 1.390(7) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01C C01T 1.390(7) . ?
C01D C03Q 1.516(8) . ?
C01D C03R 1.489(9) . ?
C01D C03S 1.510(8) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01G H01G 0.9500 . ?
C01G C023 1.398(7) . ?
C01H H01H 0.9500 . ?
C01H C01R 1.391(7) . ?
C01H C01X 1.380(7) . ?
C01I H01I 0.9500 . ?
C01I C01P 1.402(7) . ?
C01J H01J 0.9500 . ?
C01J C01L 1.385(7) . ?
C01K H01K 0.9500 . ?
C01K C01S 1.395(7) . ?
C01L C01M 1.385(7) . ?
C01M H01M 0.9500 . ?
C01M C01Q 1.397(7) . ?
C01N H01N 0.9500 . ?
C01N C02J 1.391(7) . ?
C01O C02Q 1.530(7) . ?
C01O C036 1.513(8) . ?
C01O C03G 1.544(8) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01R C027 1.385(6) . ?
C01R C02U 1.535(7) . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01Z 1.380(6) . ?
C01V H01D 0.9900 . ?
C01V H01L 0.9900 . ?
C01V C022 1.520(6) . ?
C01V C024 1.502(7) . ?
C01W C02C 1.392(8) . ?
C01W C02N 1.471(8) . ?
C01X H01X 0.9500 . ?
C01Y C03B 1.531(8) . ?
C01Y C03F 1.526(7) . ?
C01Y C03J 1.528(8) . ?
C01Z H01Z 0.9500 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02L 1.515(7) . ?
C021 H021 0.9500 . ?
C021 C02E 1.383(7) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C023 H023 0.9500 . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C025 C02M 1.505(7) . ?
C025 C02W 1.386(8) . ?
C026 C02I 1.495(8) . ?
C026 C030 1.392(7) . ?
C027 H027 0.9500 . ?
C028 H02G 0.9900 . ?
C028 H02H 0.9900 . ?
C028 C02E 1.494(7) . ?
C029 H029 0.9500 . ?
C029 C02F 1.376(7) . ?
C02A C02X 1.379(7) . ?
C02A C03A 1.383(8) . ?
C02B H02I 0.9900 . ?
C02B H02J 0.9900 . ?
C02B C02H 1.535(7) . ?
C02B C033 1.496(8) . ?
C02C H02K 0.9500 . ?
C02C C034 1.372(8) . ?
C02D H02L 0.9800 . ?
C02D H02M 0.9800 . ?
C02D H02N 0.9800 . ?
C02F H02O 0.9500 . ?
C02G H02P 0.9800 . ?
C02G H02Q 0.9800 . ?
C02G H02R 0.9800 . ?
C02H H02S 0.9900 . ?
C02H H02T 0.9900 . ?
C02H C02P 1.510(8) . ?
C02I H02U 0.9900 . ?
C02I H02V 0.9900 . ?
C02J H02W 0.9500 . ?
C02K H02X 0.9500 . ?
C02K C02S 1.380(8) . ?
C02K C032 1.393(8) . ?
C02L H02Y 0.9900 . ?
C02L H 0.9900 . ?
C02L C033 1.538(7) . ?
C02M H02Z 0.9900 . ?
C02M HA 0.9900 . ?
C02N C02Z 1.383(7) . ?
C02O C02S 1.392(8) . ?
C02O C03C 1.402(8) . ?
C02P H02 0.9900 . ?
C02P HB 0.9900 . ?
C02Q H1 0.9800 . ?
C02Q HC 0.9800 . ?
C02Q HD 0.9800 . ?
C02R H2 0.9800 . ?
C02R HE 0.9800 . ?
C02R HF 0.9800 . ?
C02S H3 0.9500 . ?
C02T H4 0.9500 . ?
C02T C02Z 1.380(9) . ?
C02T C030 1.386(9) . ?
C02U C03I 1.502(8) . ?
C02U C03N 1.499(8) . ?
C02U C03O 1.552(9) . ?
C02V C03P 1.504(10) . ?
C02V C03V 1.555(10) . ?
C02V C03W 1.497(9) . ?
C02W H5 0.9500 . ?
C02W C034 1.377(8) . ?
C02X H6 0.9500 . ?
C02X C02Y 1.367(8) . ?
C02Y H7 0.9500 . ?
C02Y C031 1.394(8) . ?
C02Z H8 0.9500 . ?
C030 H030 0.9500 . ?
C031 C037 1.513(8) . ?
C031 C03K 1.364(8) . ?
C032 C038 1.403(9) . ?
C032 C03L 1.501(9) . ?
C033 H03A 0.9900 . ?
C033 H03B 0.9900 . ?
C034 H034 0.9500 . ?
C035 H03C 0.9900 . ?
C035 H03D 0.9900 . ?
C035 C03E 1.508(8) . ?
C036 H03E 0.9800 . ?
C036 H03F 0.9800 . ?
C036 H03G 0.9800 . ?
C037 H03H 0.9900 . ?
C037 H03I 0.9900 . ?
C038 H038 0.9500 . ?
C038 C03C 1.355(9) . ?
O039 C03T 1.381(10) . ?
O039 C03Y 1.446(10) . ?
C03A H03J 0.9500 . ?
C03A C03K 1.391(9) . ?
C03B H03K 0.9800 . ?
C03B H03L 0.9800 . ?
C03B H03M 0.9800 . ?
C03C H03N 0.9500 . ?
C03D H03O 0.9900 . ?
C03D H03P 0.9900 . ?
C03D C03H 1.500(9) . ?
C03E H03Q 0.9900 . ?
C03E H03R 0.9900 . ?
C03E C03H 1.535(9) . ?
C03F H03S 0.9800 . ?
C03F H03T 0.9800 . ?
C03F H03U 0.9800 . ?
C03G H03V 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03H H03Y 0.9900 . ?
C03H HG 0.9900 . ?
C03I H03Z 0.9800 . ?
C03I HH 0.9800 . ?
C03I HI 0.9800 . ?
C03J H03 0.9800 . ?
C03J HJ 0.9800 . ?
C03J HK 0.9800 . ?
C03K H9 0.9500 . ?
C03L H10 0.9900 . ?
C03L HL 0.9900 . ?
O03M C03X 1.377(12) . ?
O03M C5 1.381(14) . ?
C03N H11 0.9800 . ?
C03N HM 0.9800 . ?
C03N HN 0.9800 . ?
C03O H12 0.9800 . ?
C03O HO 0.9800 . ?
C03O HP 0.9800 . ?
C03P H13 0.9800 . ?
C03P HQ 0.9800 . ?
C03P HR 0.9800 . ?
C03Q H14 0.9800 . ?
C03Q HS 0.9800 . ?
C03Q HT 0.9800 . ?
C03R H15 0.9800 . ?
C03R HU 0.9800 . ?
C03R HV 0.9800 . ?
C03S H16 0.9800 . ?
C03S HW 0.9800 . ?
C03S HX 0.9800 . ?
C03T H19 0.9900 . ?
C03T HY 0.9900 . ?
C03T C043 1.522(12) . ?
C03U H20 0.9800 . ?
C03U HZ 0.9800 . ?
C03U H23 0.9800 . ?
C03U C03Y 1.367(12) . ?
C03V H17 0.9800 . ?
C03V H24 0.9800 . ?
C03V H25 0.9800 . ?
C03W H18 0.9800 . ?
C03W H26 0.9800 . ?
C03W H27 0.9800 . ?
C03X H22 0.9900 . ?
C03X H28 0.9900 . ?
C03X C042 1.385(13) . ?
C03Y H21 0.9900 . ?
C03Y H29 0.9900 . ?
C03Z C040 1.85(2) . ?
C03Z N041 1.845(19) . ?
C040 H04G 0.9800 . ?
C040 H04H 0.9800 . ?
C040 H04I 0.9800 . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C5 1.433(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00H Cu01 O003 75.48(14) . . ?
N00H Cu01 N00I 135.22(17) . . ?
N00H Cu01 N00J 142.13(18) . . ?
N00I Cu01 O003 113.50(13) . . ?
N00J Cu01 O003 100.50(14) . . ?
N00J Cu01 N00I 81.50(17) . . ?
F006 P002 F007 179.1(2) . . ?
F006 P002 F008 90.7(2) . . ?
F006 P002 F009 89.5(2) . . ?
F006 P002 F00F 89.8(2) . . ?
F007 P002 F009 89.98(19) . . ?
F007 P002 F00F 89.4(2) . . ?
F008 P002 F007 89.85(19) . . ?
F008 P002 F009 178.5(2) . . ?
F008 P002 F00F 90.2(2) . . ?
F009 P002 F00F 88.3(2) . . ?
F00A P002 F006 89.9(2) . . ?
F00A P002 F007 90.9(2) . . ?
F00A P002 F008 90.8(2) . . ?
F00A P002 F009 90.7(2) . . ?
F00A P002 F00F 179.0(2) . . ?
C024 O003 Cu01 130.8(3) . . ?
C028 O003 Cu01 106.1(3) . . ?
C028 O003 C024 111.9(4) . . ?
C00R O004 C022 118.0(3) . . ?
C01L O005 C020 117.4(4) . . ?
C02A O00B C03D 118.6(4) . . ?
C037 O00C C02I 112.9(4) . . ?
C02M O00D C03L 111.4(4) . . ?
C02O O00E C035 117.7(4) . . ?
N00K N00G C021 111.8(4) . . ?
N00K N00G C02P 119.5(4) . . ?
C021 N00G C02P 128.6(5) . . ?
N00K N00H Cu01 129.0(3) . . ?
N00K N00H C02E 109.3(4) . . ?
C02E N00H Cu01 121.6(3) . . ?
C01W N00I Cu01 113.4(4) . . ?
C01W N00I C025 119.7(5) . . ?
C025 N00I Cu01 126.5(3) . . ?
C026 N00J Cu01 127.4(3) . . ?
C026 N00J C02N 119.5(4) . . ?
C02N N00J Cu01 113.1(3) . . ?
N00H N00K N00G 106.3(4) . . ?
C00N C00L C00O 106.9(3) . . ?
C00N C00L C00Y 112.1(4) . . ?
C00N C00L C012 110.5(4) . . ?
C00O C00L C012 112.3(4) . . ?
C00Y C00L C00O 109.2(4) . . ?
C00Y C00L C012 105.8(3) . . ?
C00N C00M H00M 118.7 . . ?
C01E C00M H00M 118.7 . . ?
C01E C00M C00N 122.5(4) . . ?
C00M C00N C00L 118.7(4) . . ?
C01P C00N C00L 125.0(4) . . ?
C01P C00N C00M 116.2(4) . . ?
C00V C00O C00L 125.3(4) . . ?
C00V C00O C01F 117.7(4) . . ?
C01F C00O C00L 116.8(4) . . ?
C013 C00P C00S 123.6(4) . . ?
C01Q C00P C00S 119.4(4) . . ?
C01Q C00P C013 117.0(4) . . ?
C015 C00Q C00S 119.5(4) . . ?
C029 C00Q C00S 124.8(4) . . ?
C029 C00Q C015 115.7(4) . . ?
O004 C00R C010 116.2(4) . . ?
O004 C00R C017 123.8(4) . . ?
C010 C00R C017 120.1(4) . . ?
C00P C00S C00Q 112.0(4) . . ?
C00P C00S C00U 109.8(4) . . ?
C00P C00S C00W 107.7(4) . . ?
C00Q C00S C00U 105.4(4) . . ?
C00Q C00S C00W 110.3(4) . . ?
C00U C00S C00W 111.8(4) . . ?
C012 C00T H00T 119.1 . . ?
C01B C00T H00T 119.1 . . ?
C01B C00T C012 121.9(4) . . ?
C01G C00U C00S 124.0(4) . . ?
C01T C00U C00S 119.7(4) . . ?
C01T C00U C01G 116.1(4) . . ?
C00O C00V H00V 119.3 . . ?
C00O C00V C017 121.5(4) . . ?
C017 C00V H00V 119.3 . . ?
C01N C00W C00S 124.8(4) . . ?
C01N C00W C01U 116.4(4) . . ?
C01U C00W C00S 118.8(4) . . ?
C01C C00X C01Y 123.1(5) . . ?
C023 C00X C01C 116.7(4) . . ?
C023 C00X C01Y 120.2(4) . . ?
C01A C00Y C00L 123.6(4) . . ?
C01A C00Y C01X 116.6(4) . . ?
C01X C00Y C00L 119.8(4) . . ?
C011 C00Z C01D 121.4(4) . . ?
C02F C00Z C011 115.3(4) . . ?
C02F C00Z C01D 123.2(4) . . ?
C00R C010 H010 120.0 . . ?
C00R C010 C01F 120.0(4) . . ?
C01F C010 H010 120.0 . . ?
C00Z C011 H011 118.9 . . ?
C015 C011 C00Z 122.2(4) . . ?
C015 C011 H011 118.9 . . ?
C00T C012 C00L 120.2(4) . . ?
C01K C012 C00L 122.7(4) . . ?
C01K C012 C00T 117.0(4) . . ?
C00P C013 H013 119.2 . . ?
C01J C013 C00P 121.5(4) . . ?
C01J C013 H013 119.2 . . ?
C01E C014 C018 120.1(4) . . ?
C01I C014 C018 123.3(4) . . ?
C01I C014 C01E 116.6(4) . . ?
C00Q C015 H015 119.1 . . ?
C011 C015 C00Q 121.8(4) . . ?
C011 C015 H015 119.1 . . ?
C01Z C016 C02V 120.5(5) . . ?
C02J C016 C01Z 115.9(4) . . ?
C02J C016 C02V 123.5(4) . . ?
C00R C017 C00V 119.1(4) . . ?
C00R C017 H017 120.4 . . ?
C00V C017 H017 120.4 . . ?
C014 C018 C02D 109.2(4) . . ?
C014 C018 C02G 112.2(4) . . ?
C014 C018 C02R 109.2(4) . . ?
C02G C018 C02D 108.4(4) . . ?
C02R C018 C02D 109.5(4) . . ?
C02R C018 C02G 108.4(4) . . ?
C01B C019 C01O 123.8(5) . . ?
C01S C019 C01B 115.7(4) . . ?
C01S C019 C01O 120.5(5) . . ?
C00Y C01A H01A 119.1 . . ?
C00Y C01A C027 121.9(4) . . ?
C027 C01A H01A 119.1 . . ?
C00T C01B C019 121.9(5) . . ?
C00T C01B H01B 119.0 . . ?
C019 C01B H01B 119.0 . . ?
C00X C01C H01C 119.2 . . ?
C01T C01C C00X 121.5(5) . . ?
C01T C01C H01C 119.2 . . ?
C03Q C01D C00Z 112.6(4) . . ?
C03R C01D C00Z 109.6(4) . . ?
C03R C01D C03Q 106.8(6) . . ?
C03R C01D C03S 109.9(6) . . ?
C03S C01D C00Z 110.4(4) . . ?
C03S C01D C03Q 107.4(6) . . ?
C00M C01E C014 121.3(4) . . ?
C00M C01E H01E 119.4 . . ?
C014 C01E H01E 119.4 . . ?
C00O C01F H01F 119.3 . . ?
C010 C01F C00O 121.5(5) . . ?
C010 C01F H01F 119.3 . . ?
C00U C01G H01G 119.2 . . ?
C00U C01G C023 121.6(5) . . ?
C023 C01G H01G 119.2 . . ?
C01R C01H H01H 119.0 . . ?
C01X C01H H01H 119.0 . . ?
C01X C01H C01R 122.0(4) . . ?
C014 C01I H01I 119.2 . . ?
C014 C01I C01P 121.6(4) . . ?
C01P C01I H01I 119.2 . . ?
C013 C01J H01J 119.9 . . ?
C013 C01J C01L 120.3(4) . . ?
C01L C01J H01J 119.9 . . ?
C012 C01K H01K 119.6 . . ?
C012 C01K C01S 120.8(5) . . ?
C01S C01K H01K 119.6 . . ?
O005 C01L C01J 116.2(4) . . ?
O005 C01L C01M 124.3(4) . . ?
C01J C01L C01M 119.5(4) . . ?
C01L C01M H01M 120.5 . . ?
C01L C01M C01Q 119.0(4) . . ?
C01Q C01M H01M 120.5 . . ?
C00W C01N H01N 119.4 . . ?
C00W C01N C02J 121.1(5) . . ?
C02J C01N H01N 119.4 . . ?
C019 C01O C03G 108.8(4) . . ?
C02Q C01O C019 110.1(4) . . ?
C02Q C01O C03G 108.0(5) . . ?
C036 C01O C019 112.7(4) . . ?
C036 C01O C02Q 108.8(5) . . ?
C036 C01O C03G 108.3(5) . . ?
C00N C01P C01I 121.6(4) . . ?
C00N C01P H01P 119.2 . . ?
C01I C01P H01P 119.2 . . ?
C00P C01Q C01M 122.6(4) . . ?
C00P C01Q H01Q 118.7 . . ?
C01M C01Q H01Q 118.7 . . ?
C01H C01R C02U 120.5(4) . . ?
C027 C01R C01H 116.7(4) . . ?
C027 C01R C02U 122.7(4) . . ?
C019 C01S C01K 122.6(5) . . ?
C019 C01S H01S 118.7 . . ?
C01K C01S H01S 118.7 . . ?
C00U C01T H01T 118.9 . . ?
C01C C01T C00U 122.3(5) . . ?
C01C C01T H01T 118.9 . . ?
C00W C01U H01U 119.2 . . ?
C01Z C01U C00W 121.5(4) . . ?
C01Z C01U H01U 119.2 . . ?
H01D C01V H01L 108.1 . . ?
C022 C01V H01D 109.5 . . ?
C022 C01V H01L 109.5 . . ?
C024 C01V H01D 109.5 . . ?
C024 C01V H01L 109.5 . . ?
C024 C01V C022 110.8(4) . . ?
N00I C01W C02C 120.7(5) . . ?
N00I C01W C02N 115.2(5) . . ?
C02C C01W C02N 124.0(5) . . ?
C00Y C01X H01X 119.4 . . ?
C01H C01X C00Y 121.1(4) . . ?
C01H C01X H01X 119.4 . . ?
C00X C01Y C03B 112.1(4) . . ?
C03F C01Y C00X 108.7(4) . . ?
C03F C01Y C03B 107.6(5) . . ?
C03F C01Y C03J 109.5(5) . . ?
C03J C01Y C00X 111.1(4) . . ?
C03J C01Y C03B 107.8(5) . . ?
C016 C01Z H01Z 119.0 . . ?
C01U C01Z C016 122.1(5) . . ?
C01U C01Z H01Z 119.0 . . ?
O005 C020 H02A 110.2 . . ?
O005 C020 H02B 110.2 . . ?
O005 C020 C02L 107.4(4) . . ?
H02A C020 H02B 108.5 . . ?
C02L C020 H02A 110.2 . . ?
C02L C020 H02B 110.2 . . ?
N00G C021 H021 127.8 . . ?
N00G C021 C02E 104.4(5) . . ?
C02E C021 H021 127.8 . . ?
O004 C022 C01V 106.1(4) . . ?
O004 C022 H02C 110.5 . . ?
O004 C022 H02D 110.5 . . ?
C01V C022 H02C 110.5 . . ?
C01V C022 H02D 110.5 . . ?
H02C C022 H02D 108.7 . . ?
C00X C023 C01G 121.8(4) . . ?
C00X C023 H023 119.1 . . ?
C01G C023 H023 119.1 . . ?
O003 C024 C01V 108.8(4) . . ?
O003 C024 H02E 109.9 . . ?
O003 C024 H02F 109.9 . . ?
C01V C024 H02E 109.9 . . ?
C01V C024 H02F 109.9 . . ?
H02E C024 H02F 108.3 . . ?
N00I C025 C02M 114.9(5) . . ?
N00I C025 C02W 121.7(5) . . ?
C02W C025 C02M 123.3(5) . . ?
N00J C026 C02I 115.8(4) . . ?
N00J C026 C030 121.7(5) . . ?
C030 C026 C02I 122.5(5) . . ?
C01A C027 H027 119.2 . . ?
C01R C027 C01A 121.5(4) . . ?
C01R C027 H027 119.2 . . ?
O003 C028 H02G 110.3 . . ?
O003 C028 H02H 110.3 . . ?
O003 C028 C02E 107.3(4) . . ?
H02G C028 H02H 108.5 . . ?
C02E C028 H02G 110.3 . . ?
C02E C028 H02H 110.3 . . ?
C00Q C029 H029 119.2 . . ?
C02F C029 C00Q 121.5(5) . . ?
C02F C029 H029 119.2 . . ?
O00B C02A C02X 115.1(5) . . ?
O00B C02A C03A 124.8(5) . . ?
C02X C02A C03A 120.1(5) . . ?
H02I C02B H02J 107.7 . . ?
C02H C02B H02I 108.9 . . ?
C02H C02B H02J 108.9 . . ?
C033 C02B H02I 108.9 . . ?
C033 C02B H02J 108.9 . . ?
C033 C02B C02H 113.3(5) . . ?
C01W C02C H02K 120.3 . . ?
C034 C02C C01W 119.3(5) . . ?
C034 C02C H02K 120.3 . . ?
C018 C02D H02L 109.5 . . ?
C018 C02D H02M 109.5 . . ?
C018 C02D H02N 109.5 . . ?
H02L C02D H02M 109.5 . . ?
H02L C02D H02N 109.5 . . ?
H02M C02D H02N 109.5 . . ?
N00H C02E C021 108.1(4) . . ?
N00H C02E C028 120.9(4) . . ?
C021 C02E C028 131.0(5) . . ?
C00Z C02F H02O 118.3 . . ?
C029 C02F C00Z 123.4(5) . . ?
C029 C02F H02O 118.3 . . ?
C018 C02G H02P 109.5 . . ?
C018 C02G H02Q 109.5 . . ?
C018 C02G H02R 109.5 . . ?
H02P C02G H02Q 109.5 . . ?
H02P C02G H02R 109.5 . . ?
H02Q C02G H02R 109.5 . . ?
C02B C02H H02S 109.4 . . ?
C02B C02H H02T 109.4 . . ?
H02S C02H H02T 108.0 . . ?
C02P C02H C02B 111.0(4) . . ?
C02P C02H H02S 109.4 . . ?
C02P C02H H02T 109.4 . . ?
O00C C02I C026 108.2(4) . . ?
O00C C02I H02U 110.1 . . ?
O00C C02I H02V 110.1 . . ?
C026 C02I H02U 110.1 . . ?
C026 C02I H02V 110.1 . . ?
H02U C02I H02V 108.4 . . ?
C016 C02J C01N 122.9(5) . . ?
C016 C02J H02W 118.5 . . ?
C01N C02J H02W 118.5 . . ?
C02S C02K H02X 118.9 . . ?
C02S C02K C032 122.2(6) . . ?
C032 C02K H02X 118.9 . . ?
C020 C02L H02Y 108.8 . . ?
C020 C02L H 108.8 . . ?
C020 C02L C033 113.8(4) . . ?
H02Y C02L H 107.7 . . ?
C033 C02L H02Y 108.8 . . ?
C033 C02L H 108.8 . . ?
O00D C02M C025 108.7(4) . . ?
O00D C02M H02Z 109.9 . . ?
O00D C02M HA 109.9 . . ?
C025 C02M H02Z 109.9 . . ?
C025 C02M HA 109.9 . . ?
H02Z C02M HA 108.3 . . ?
N00J C02N C01W 115.6(4) . . ?
N00J C02N C02Z 121.0(5) . . ?
C02Z C02N C01W 123.4(5) . . ?
O00E C02O C02S 124.9(5) . . ?
O00E C02O C03C 115.1(5) . . ?
C02S C02O C03C 120.1(6) . . ?
N00G C02P C02H 112.2(4) . . ?
N00G C02P H02 109.2 . . ?
N00G C02P HB 109.2 . . ?
C02H C02P H02 109.2 . . ?
C02H C02P HB 109.2 . . ?
H02 C02P HB 107.9 . . ?
C01O C02Q H1 109.5 . . ?
C01O C02Q HC 109.5 . . ?
C01O C02Q HD 109.5 . . ?
H1 C02Q HC 109.5 . . ?
H1 C02Q HD 109.5 . . ?
HC C02Q HD 109.5 . . ?
C018 C02R H2 109.5 . . ?
C018 C02R HE 109.5 . . ?
C018 C02R HF 109.5 . . ?
H2 C02R HE 109.5 . . ?
H2 C02R HF 109.5 . . ?
HE C02R HF 109.5 . . ?
C02K C02S C02O 119.0(5) . . ?
C02K C02S H3 120.5 . . ?
C02O C02S H3 120.5 . . ?
C02Z C02T H4 119.8 . . ?
C02Z C02T C030 120.4(5) . . ?
C030 C02T H4 119.8 . . ?
C01R C02U C03O 107.0(5) . . ?
C03I C02U C01R 110.6(4) . . ?
C03I C02U C03O 109.1(5) . . ?
C03N C02U C01R 112.6(4) . . ?
C03N C02U C03I 111.6(5) . . ?
C03N C02U C03O 105.7(5) . . ?
C016 C02V C03V 109.0(5) . . ?
C03P C02V C016 110.5(5) . . ?
C03P C02V C03V 107.0(7) . . ?
C03W C02V C016 112.9(5) . . ?
C03W C02V C03P 111.8(6) . . ?
C03W C02V C03V 105.5(7) . . ?
C025 C02W H5 120.9 . . ?
C034 C02W C025 118.3(6) . . ?
C034 C02W H5 120.9 . . ?
C02A C02X H6 120.1 . . ?
C02Y C02X C02A 119.8(5) . . ?
C02Y C02X H6 120.1 . . ?
C02X C02Y H7 119.2 . . ?
C02X C02Y C031 121.7(5) . . ?
C031 C02Y H7 119.2 . . ?
C02N C02Z H8 120.5 . . ?
C02T C02Z C02N 119.1(6) . . ?
C02T C02Z H8 120.5 . . ?
C026 C030 H030 120.8 . . ?
C02T C030 C026 118.3(6) . . ?
C02T C030 H030 120.8 . . ?
C02Y C031 C037 121.4(5) . . ?
C03K C031 C02Y 117.5(5) . . ?
C03K C031 C037 121.1(6) . . ?
C02K C032 C038 116.6(6) . . ?
C02K C032 C03L 121.3(6) . . ?
C038 C032 C03L 122.0(6) . . ?
C02B C033 C02L 113.5(5) . . ?
C02B C033 H03A 108.9 . . ?
C02B C033 H03B 108.9 . . ?
C02L C033 H03A 108.9 . . ?
C02L C033 H03B 108.9 . . ?
H03A C033 H03B 107.7 . . ?
C02C C034 C02W 120.2(5) . . ?
C02C C034 H034 119.9 . . ?
C02W C034 H034 119.9 . . ?
O00E C035 H03C 110.1 . . ?
O00E C035 H03D 110.1 . . ?
O00E C035 C03E 108.2(5) . . ?
H03C C035 H03D 108.4 . . ?
C03E C035 H03C 110.1 . . ?
C03E C035 H03D 110.1 . . ?
C01O C036 H03E 109.5 . . ?
C01O C036 H03F 109.5 . . ?
C01O C036 H03G 109.5 . . ?
H03E C036 H03F 109.5 . . ?
H03E C036 H03G 109.5 . . ?
H03F C036 H03G 109.5 . . ?
O00C C037 C031 113.6(5) . . ?
O00C C037 H03H 108.8 . . ?
O00C C037 H03I 108.8 . . ?
C031 C037 H03H 108.8 . . ?
C031 C037 H03I 108.8 . . ?
H03H C037 H03I 107.7 . . ?
C032 C038 H038 118.6 . . ?
C03C C038 C032 122.8(6) . . ?
C03C C038 H038 118.6 . . ?
C03T O039 C03Y 114.7(7) . . ?
C02A C03A H03J 120.7 . . ?
C02A C03A C03K 118.6(6) . . ?
C03K C03A H03J 120.7 . . ?
C01Y C03B H03K 109.5 . . ?
C01Y C03B H03L 109.5 . . ?
C01Y C03B H03M 109.5 . . ?
H03K C03B H03L 109.5 . . ?
H03K C03B H03M 109.5 . . ?
H03L C03B H03M 109.5 . . ?
C02O C03C H03N 120.4 . . ?
C038 C03C C02O 119.2(6) . . ?
C038 C03C H03N 120.4 . . ?
O00B C03D H03O 110.1 . . ?
O00B C03D H03P 110.1 . . ?
O00B C03D C03H 108.0(5) . . ?
H03O C03D H03P 108.4 . . ?
C03H C03D H03O 110.1 . . ?
C03H C03D H03P 110.1 . . ?
C035 C03E H03Q 109.0 . . ?
C035 C03E H03R 109.0 . . ?
C035 C03E C03H 112.9(5) . . ?
H03Q C03E H03R 107.8 . . ?
C03H C03E H03Q 109.0 . . ?
C03H C03E H03R 109.0 . . ?
C01Y C03F H03S 109.5 . . ?
C01Y C03F H03T 109.5 . . ?
C01Y C03F H03U 109.5 . . ?
H03S C03F H03T 109.5 . . ?
H03S C03F H03U 109.5 . . ?
H03T C03F H03U 109.5 . . ?
C01O C03G H03V 109.5 . . ?
C01O C03G H03W 109.5 . . ?
C01O C03G H03X 109.5 . . ?
H03V C03G H03W 109.5 . . ?
H03V C03G H03X 109.5 . . ?
H03W C03G H03X 109.5 . . ?
C03D C03H C03E 114.0(5) . . ?
C03D C03H H03Y 108.8 . . ?
C03D C03H HG 108.8 . . ?
C03E C03H H03Y 108.8 . . ?
C03E C03H HG 108.8 . . ?
H03Y C03H HG 107.7 . . ?
C02U C03I H03Z 109.5 . . ?
C02U C03I HH 109.5 . . ?
C02U C03I HI 109.5 . . ?
H03Z C03I HH 109.5 . . ?
H03Z C03I HI 109.5 . . ?
HH C03I HI 109.5 . . ?
C01Y C03J H03 109.5 . . ?
C01Y C03J HJ 109.5 . . ?
C01Y C03J HK 109.5 . . ?
H03 C03J HJ 109.5 . . ?
H03 C03J HK 109.5 . . ?
HJ C03J HK 109.5 . . ?
C031 C03K C03A 122.4(6) . . ?
C031 C03K H9 118.8 . . ?
C03A C03K H9 118.8 . . ?
O00D C03L C032 113.4(5) . . ?
O00D C03L H10 108.9 . . ?
O00D C03L HL 108.9 . . ?
C032 C03L H10 108.9 . . ?
C032 C03L HL 108.9 . . ?
H10 C03L HL 107.7 . . ?
C03X O03M C5 111.2(9) . . ?
C02U C03N H11 109.5 . . ?
C02U C03N HM 109.5 . . ?
C02U C03N HN 109.5 . . ?
H11 C03N HM 109.5 . . ?
H11 C03N HN 109.5 . . ?
HM C03N HN 109.5 . . ?
C02U C03O H12 109.5 . . ?
C02U C03O HO 109.5 . . ?
C02U C03O HP 109.5 . . ?
H12 C03O HO 109.5 . . ?
H12 C03O HP 109.5 . . ?
HO C03O HP 109.5 . . ?
C02V C03P H13 109.5 . . ?
C02V C03P HQ 109.5 . . ?
C02V C03P HR 109.5 . . ?
H13 C03P HQ 109.5 . . ?
H13 C03P HR 109.5 . . ?
HQ C03P HR 109.5 . . ?
C01D C03Q H14 109.5 . . ?
C01D C03Q HS 109.5 . . ?
C01D C03Q HT 109.5 . . ?
H14 C03Q HS 109.5 . . ?
H14 C03Q HT 109.5 . . ?
HS C03Q HT 109.5 . . ?
C01D C03R H15 109.5 . . ?
C01D C03R HU 109.5 . . ?
C01D C03R HV 109.5 . . ?
H15 C03R HU 109.5 . . ?
H15 C03R HV 109.5 . . ?
HU C03R HV 109.5 . . ?
C01D C03S H16 109.5 . . ?
C01D C03S HW 109.5 . . ?
C01D C03S HX 109.5 . . ?
H16 C03S HW 109.5 . . ?
H16 C03S HX 109.5 . . ?
HW C03S HX 109.5 . . ?
O039 C03T H19 110.0 . . ?
O039 C03T HY 110.0 . . ?
O039 C03T C043 108.7(8) . . ?
H19 C03T HY 108.3 . . ?
C043 C03T H19 110.0 . . ?
C043 C03T HY 110.0 . . ?
H20 C03U HZ 109.5 . . ?
H20 C03U H23 109.5 . . ?
HZ C03U H23 109.5 . . ?
C03Y C03U H20 109.5 . . ?
C03Y C03U HZ 109.5 . . ?
C03Y C03U H23 109.5 . . ?
C02V C03V H17 109.5 . . ?
C02V C03V H24 109.5 . . ?
C02V C03V H25 109.5 . . ?
H17 C03V H24 109.5 . . ?
H17 C03V H25 109.5 . . ?
H24 C03V H25 109.5 . . ?
C02V C03W H18 109.5 . . ?
C02V C03W H26 109.5 . . ?
C02V C03W H27 109.5 . . ?
H18 C03W H26 109.5 . . ?
H18 C03W H27 109.5 . . ?
H26 C03W H27 109.5 . . ?
O03M C03X H22 109.0 . . ?
O03M C03X H28 109.0 . . ?
O03M C03X C042 112.8(9) . . ?
H22 C03X H28 107.8 . . ?
C042 C03X H22 109.0 . . ?
C042 C03X H28 109.0 . . ?
O039 C03Y H21 109.5 . . ?
O039 C03Y H29 109.5 . . ?
C03U C03Y O039 110.7(9) . . ?
C03U C03Y H21 109.5 . . ?
C03U C03Y H29 109.5 . . ?
H21 C03Y H29 108.1 . . ?
N041 C03Z C040 119.7(9) . . ?
C03Z C040 H04G 109.5 . . ?
C03Z C040 H04H 109.5 . . ?
C03Z C040 H04I 109.5 . . ?
H04G C040 H04H 109.5 . . ?
H04G C040 H04I 109.5 . . ?
H04H C040 H04I 109.5 . . ?
C03X C042 H04D 109.5 . . ?
C03X C042 H04E 109.5 . . ?
C03X C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C03T C043 H04A 109.5 . . ?
C03T C043 H04B 109.5 . . ?
C03T C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 C1 H1A 109.5 . . ?
C5 C1 H1B 109.5 . . ?
C5 C1 H1C 109.5 . . ?
O03M C5 C1 117.4(12) . . ?
O03M C5 H5A 108.0 . . ?
O03M C5 H5B 108.0 . . ?
C1 C5 H5A 108.0 . . ?
C1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O003 C024 C01V -44.1(5) . . . . ?
Cu01 O003 C028 C02E 29.4(5) . . . . ?
Cu01 N00H N00K N00G 179.4(3) . . . . ?
Cu01 N00H C02E C021 -178.5(3) . . . . ?
Cu01 N00H C02E C028 4.4(7) . . . . ?
Cu01 N00I C01W C02C 173.0(3) . . . . ?
Cu01 N00I C01W C02N -8.7(5) . . . . ?
Cu01 N00I C025 C02M 9.5(6) . . . . ?
Cu01 N00I C025 C02W -171.6(3) . . . . ?
Cu01 N00J C026 C02I -5.6(6) . . . . ?
Cu01 N00J C026 C030 174.0(3) . . . . ?
Cu01 N00J C02N C01W 7.2(5) . . . . ?
Cu01 N00J C02N C02Z -174.9(4) . . . . ?
O003 Cu01 N00H N00K -168.1(4) . . . . ?
O003 Cu01 N00H C02E 10.4(4) . . . . ?
O003 C028 C02E N00H -26.2(7) . . . . ?
O003 C028 C02E C021 157.4(5) . . . . ?
O004 C00R C010 C01F 178.1(4) . . . . ?
O004 C00R C017 C00V -178.1(4) . . . . ?
O005 C01L C01M C01Q 179.5(4) . . . . ?
O005 C020 C02L C033 60.5(6) . . . . ?
O00B C02A C02X C02Y -179.5(5) . . . . ?
O00B C02A C03A C03K 179.1(6) . . . . ?
O00B C03D C03H C03E 56.6(7) . . . . ?
O00E C02O C02S C02K -175.4(5) . . . . ?
O00E C02O C03C C038 177.7(5) . . . . ?
O00E C035 C03E C03H -168.2(4) . . . . ?
N00G C021 C02E N00H -1.2(6) . . . . ?
N00G C021 C02E C028 175.6(5) . . . . ?
N00I Cu01 N00H N00K 83.0(5) . . . . ?
N00I Cu01 N00H C02E -98.5(4) . . . . ?
N00I C01W C02C C034 -0.8(7) . . . . ?
N00I C01W C02N N00J 1.1(6) . . . . ?
N00I C01W C02N C02Z -176.8(4) . . . . ?
N00I C025 C02M O00D 165.5(4) . . . . ?
N00I C025 C02W C034 0.0(7) . . . . ?
N00J Cu01 N00H N00K -79.6(5) . . . . ?
N00J Cu01 N00H C02E 98.9(4) . . . . ?
N00J C026 C02I O00C -153.4(4) . . . . ?
N00J C026 C030 C02T 1.0(7) . . . . ?
N00J C02N C02Z C02T -0.3(7) . . . . ?
N00K N00G C021 C02E 1.7(6) . . . . ?
N00K N00G C02P C02H 69.2(6) . . . . ?
N00K N00H C02E C021 0.3(6) . . . . ?
N00K N00H C02E C028 -176.9(4) . . . . ?
C00L C00N C01P C01I 178.2(4) . . . . ?
C00L C00O C00V C017 173.1(4) . . . . ?
C00L C00O C01F C010 -173.4(4) . . . . ?
C00L C00Y C01A C027 -178.4(4) . . . . ?
C00L C00Y C01X C01H 177.6(4) . . . . ?
C00L C012 C01K C01S 177.0(4) . . . . ?
C00M C00N C01P C01I -3.0(6) . . . . ?
C00N C00L C00O C00V 134.6(5) . . . . ?
C00N C00L C00O C01F -49.6(5) . . . . ?
C00N C00L C00Y C01A 115.9(5) . . . . ?
C00N C00L C00Y C01X -66.1(5) . . . . ?
C00N C00L C012 C00T 174.2(4) . . . . ?
C00N C00L C012 C01K -1.7(6) . . . . ?
C00N C00M C01E C014 -1.0(7) . . . . ?
C00O C00L C00N C00M -53.8(5) . . . . ?
C00O C00L C00N C01P 125.0(4) . . . . ?
C00O C00L C00Y C01A -2.3(6) . . . . ?
C00O C00L C00Y C01X 175.7(4) . . . . ?
C00O C00L C012 C00T -66.5(5) . . . . ?
C00O C00L C012 C01K 117.6(5) . . . . ?
C00O C00V C017 C00R 0.3(7) . . . . ?
C00P C00S C00U C01G -5.3(6) . . . . ?
C00P C00S C00U C01T 169.9(4) . . . . ?
C00P C00S C00W C01N 127.5(5) . . . . ?
C00P C00S C00W C01U -52.1(5) . . . . ?
C00P C013 C01J C01L 2.0(7) . . . . ?
C00Q C00S C00U C01G -126.0(5) . . . . ?
C00Q C00S C00U C01T 49.1(5) . . . . ?
C00Q C00S C00W C01N -110.1(5) . . . . ?
C00Q C00S C00W C01U 70.3(5) . . . . ?
C00Q C029 C02F C00Z 0.3(9) . . . . ?
C00R O004 C022 C01V -176.6(4) . . . . ?
C00R C010 C01F C00O -0.4(7) . . . . ?
C00S C00P C013 C01J 174.9(4) . . . . ?
C00S C00P C01Q C01M -175.5(4) . . . . ?
C00S C00Q C015 C011 -179.1(4) . . . . ?
C00S C00Q C029 C02F 177.8(5) . . . . ?
C00S C00U C01G C023 173.9(4) . . . . ?
C00S C00U C01T C01C -174.6(4) . . . . ?
C00S C00W C01N C02J 178.0(5) . . . . ?
C00S C00W C01U C01Z -177.8(4) . . . . ?
C00T C012 C01K C01S 0.9(7) . . . . ?
C00U C00S C00W C01N 6.8(7) . . . . ?
C00U C00S C00W C01U -172.8(4) . . . . ?
C00U C01G C023 C00X 0.2(7) . . . . ?
C00V C00O C01F C010 2.7(7) . . . . ?
C00W C00S C00U C01G 114.2(5) . . . . ?
C00W C00S C00U C01T -70.7(5) . . . . ?
C00W C01N C02J C016 0.2(9) . . . . ?
C00W C01U C01Z C016 -0.4(8) . . . . ?
C00X C01C C01T C00U 0.6(7) . . . . ?
C00Y C00L C00N C00M -173.5(4) . . . . ?
C00Y C00L C00N C01P 5.3(6) . . . . ?
C00Y C00L C00O C00V -103.8(5) . . . . ?
C00Y C00L C00O C01F 71.9(5) . . . . ?
C00Y C00L C012 C00T 52.6(5) . . . . ?
C00Y C00L C012 C01K -123.3(4) . . . . ?
C00Y C01A C027 C01R -0.4(7) . . . . ?
C00Z C011 C015 C00Q 1.9(7) . . . . ?
C010 C00R C017 C00V 2.1(7) . . . . ?
C011 C00Z C01D C03Q 170.3(6) . . . . ?
C011 C00Z C01D C03R -71.0(7) . . . . ?
C011 C00Z C01D C03S 50.2(7) . . . . ?
C011 C00Z C02F C029 -0.2(8) . . . . ?
C012 C00L C00N C00M 68.7(5) . . . . ?
C012 C00L C00N C01P -112.5(5) . . . . ?
C012 C00L C00O C00V 13.3(6) . . . . ?
C012 C00L C00O C01F -171.0(4) . . . . ?
C012 C00L C00Y C01A -123.4(5) . . . . ?
C012 C00L C00Y C01X 54.6(5) . . . . ?
C012 C00T C01B C019 1.7(7) . . . . ?
C012 C01K C01S C019 -0.6(7) . . . . ?
C013 C00P C00S C00Q 13.1(6) . . . . ?
C013 C00P C00S C00U -103.6(5) . . . . ?
C013 C00P C00S C00W 134.5(4) . . . . ?
C013 C00P C01Q C01M 3.2(7) . . . . ?
C013 C01J C01L O005 179.9(4) . . . . ?
C013 C01J C01L C01M 0.4(7) . . . . ?
C014 C01I C01P C00N 0.1(7) . . . . ?
C015 C00Q C00S C00P -70.7(5) . . . . ?
C015 C00Q C00S C00U 48.6(5) . . . . ?
C015 C00Q C00S C00W 169.4(4) . . . . ?
C015 C00Q C029 C02F 0.6(8) . . . . ?
C017 C00R C010 C01F -2.0(7) . . . . ?
C018 C014 C01E C00M 176.9(4) . . . . ?
C018 C014 C01I C01P -176.4(4) . . . . ?
C01A C00Y C01X C01H -4.2(7) . . . . ?
C01B C00T C012 C00L -177.6(4) . . . . ?
C01B C00T C012 C01K -1.5(6) . . . . ?
C01B C019 C01O C02Q 119.8(5) . . . . ?
C01B C019 C01O C036 -1.9(7) . . . . ?
C01B C019 C01O C03G -122.0(5) . . . . ?
C01B C019 C01S C01K 0.7(7) . . . . ?
C01C C00X C01Y C03B -10.3(7) . . . . ?
C01C C00X C01Y C03F 108.6(6) . . . . ?
C01C C00X C01Y C03J -130.9(5) . . . . ?
C01C C00X C023 C01G 1.3(7) . . . . ?
C01D C00Z C011 C015 176.3(4) . . . . ?
C01D C00Z C02F C029 -177.4(5) . . . . ?
C01E C00M C00N C00L -177.6(4) . . . . ?
C01E C00M C00N C01P 3.5(7) . . . . ?
C01E C014 C018 C02D 57.7(6) . . . . ?
C01E C014 C018 C02G 177.8(4) . . . . ?
C01E C014 C018 C02R -62.0(6) . . . . ?
C01E C014 C01I C01P 2.4(7) . . . . ?
C01F C00O C00V C017 -2.6(7) . . . . ?
C01G C00U C01T C01C 0.9(7) . . . . ?
C01H C01R C027 C01A -2.2(7) . . . . ?
C01H C01R C02U C03I -59.6(7) . . . . ?
C01H C01R C02U C03N 174.8(6) . . . . ?
C01H C01R C02U C03O 59.2(6) . . . . ?
C01I C014 C018 C02D -123.5(5) . . . . ?
C01I C014 C018 C02G -3.4(6) . . . . ?
C01I C014 C018 C02R 116.8(5) . . . . ?
C01I C014 C01E C00M -1.9(7) . . . . ?
C01J C01L C01M C01Q -1.0(7) . . . . ?
C01L O005 C020 C02L -173.1(4) . . . . ?
C01L C01M C01Q C00P -0.9(7) . . . . ?
C01N C00W C01U C01Z 2.6(7) . . . . ?
C01O C019 C01B C00T 177.5(4) . . . . ?
C01O C019 C01S C01K -178.1(4) . . . . ?
C01Q C00P C00S C00Q -168.2(4) . . . . ?
C01Q C00P C00S C00U 75.1(5) . . . . ?
C01Q C00P C00S C00W -46.8(5) . . . . ?
C01Q C00P C013 C01J -3.8(7) . . . . ?
C01R C01H C01X C00Y 1.8(8) . . . . ?
C01S C019 C01B C00T -1.2(6) . . . . ?
C01S C019 C01O C02Q -61.5(6) . . . . ?
C01S C019 C01O C036 176.8(5) . . . . ?
C01S C019 C01O C03G 56.6(6) . . . . ?
C01T C00U C01G C023 -1.3(7) . . . . ?
C01U C00W C01N C02J -2.4(7) . . . . ?
C01W N00I C025 C02M -178.4(4) . . . . ?
C01W N00I C025 C02W 0.5(7) . . . . ?
C01W C02C C034 C02W 1.4(7) . . . . ?
C01W C02N C02Z C02T 177.5(5) . . . . ?
C01X C00Y C01A C027 3.6(7) . . . . ?
C01X C01H C01R C027 1.5(7) . . . . ?
C01X C01H C01R C02U -177.7(5) . . . . ?
C01Y C00X C01C C01T 178.8(4) . . . . ?
C01Y C00X C023 C01G -179.2(4) . . . . ?
C01Z C016 C02J C01N 2.0(8) . . . . ?
C01Z C016 C02V C03P 60.8(7) . . . . ?
C01Z C016 C02V C03V -56.5(8) . . . . ?
C01Z C016 C02V C03W -173.3(7) . . . . ?
C020 O005 C01L C01J 178.9(4) . . . . ?
C020 O005 C01L C01M -1.6(6) . . . . ?
C020 C02L C033 C02B 67.7(6) . . . . ?
C021 N00G N00K N00H -1.5(6) . . . . ?
C021 N00G C02P C02H -109.8(6) . . . . ?
C022 O004 C00R C010 -179.7(4) . . . . ?
C022 O004 C00R C017 0.4(6) . . . . ?
C022 C01V C024 O003 -168.3(4) . . . . ?
C023 C00X C01C C01T -1.7(7) . . . . ?
C023 C00X C01Y C03B 170.2(5) . . . . ?
C023 C00X C01Y C03F -70.9(6) . . . . ?
C023 C00X C01Y C03J 49.6(6) . . . . ?
C024 O003 C028 C02E 177.6(4) . . . . ?
C024 C01V C022 O004 69.2(5) . . . . ?
C025 N00I C01W C02C -0.1(7) . . . . ?
C025 N00I C01W C02N 178.2(4) . . . . ?
C025 C02W C034 C02C -1.0(7) . . . . ?
C026 N00J C02N C01W -175.8(4) . . . . ?
C026 N00J C02N C02Z 2.2(7) . . . . ?
C027 C01R C02U C03I 121.2(6) . . . . ?
C027 C01R C02U C03N -4.4(8) . . . . ?
C027 C01R C02U C03O -120.0(5) . . . . ?
C028 O003 C024 C01V 177.9(4) . . . . ?
C029 C00Q C00S C00P 112.2(5) . . . . ?
C029 C00Q C00S C00U -128.5(5) . . . . ?
C029 C00Q C00S C00W -7.7(7) . . . . ?
C029 C00Q C015 C011 -1.7(7) . . . . ?
C02A O00B C03D C03H -174.9(5) . . . . ?
C02A C02X C02Y C031 0.8(8) . . . . ?
C02A C03A C03K C031 -0.1(11) . . . . ?
C02B C02H C02P N00G -177.7(5) . . . . ?
C02C C01W C02N N00J 179.3(4) . . . . ?
C02C C01W C02N C02Z 1.4(7) . . . . ?
C02E N00H N00K N00G 0.7(5) . . . . ?
C02F C00Z C011 C015 -0.9(7) . . . . ?
C02F C00Z C01D C03Q -12.7(8) . . . . ?
C02F C00Z C01D C03R 106.0(7) . . . . ?
C02F C00Z C01D C03S -132.8(6) . . . . ?
C02H C02B C033 C02L 178.3(5) . . . . ?
C02I O00C C037 C031 -61.1(6) . . . . ?
C02I C026 C030 C02T -179.4(5) . . . . ?
C02J C016 C01Z C01U -1.9(8) . . . . ?
C02J C016 C02V C03P -117.4(7) . . . . ?
C02J C016 C02V C03V 125.3(7) . . . . ?
C02J C016 C02V C03W 8.5(9) . . . . ?
C02K C032 C038 C03C 3.0(8) . . . . ?
C02K C032 C03L O00D -118.5(6) . . . . ?
C02M O00D C03L C032 59.5(6) . . . . ?
C02M C025 C02W C034 178.9(5) . . . . ?
C02N N00J C026 C02I 177.8(4) . . . . ?
C02N N00J C026 C030 -2.6(7) . . . . ?
C02N C01W C02C C034 -179.0(4) . . . . ?
C02O O00E C035 C03E 161.5(5) . . . . ?
C02P N00G N00K N00H 179.3(4) . . . . ?
C02P N00G C021 C02E -179.3(5) . . . . ?
C02S C02K C032 C038 -0.7(8) . . . . ?
C02S C02K C032 C03L 177.2(5) . . . . ?
C02S C02O C03C C038 -1.6(8) . . . . ?
C02U C01R C027 C01A 177.0(5) . . . . ?
C02V C016 C01Z C01U 179.8(5) . . . . ?
C02V C016 C02J C01N -179.7(5) . . . . ?
C02W C025 C02M O00D -13.4(7) . . . . ?
C02X C02A C03A C03K 0.2(10) . . . . ?
C02X C02Y C031 C037 178.3(5) . . . . ?
C02X C02Y C031 C03K -0.7(8) . . . . ?
C02Y C031 C037 O00C -61.3(7) . . . . ?
C02Y C031 C03K C03A 0.4(10) . . . . ?
C02Z C02T C030 C026 0.9(8) . . . . ?
C030 C026 C02I O00C 27.0(6) . . . . ?
C030 C02T C02Z C02N -1.3(8) . . . . ?
C032 C02K C02S C02O -2.7(8) . . . . ?
C032 C038 C03C C02O -1.9(9) . . . . ?
C033 C02B C02H C02P 175.8(5) . . . . ?
C035 O00E C02O C02S 11.7(7) . . . . ?
C035 O00E C02O C03C -167.5(5) . . . . ?
C035 C03E C03H C03D 65.3(7) . . . . ?
C037 O00C C02I C026 -177.3(4) . . . . ?
C037 C031 C03K C03A -178.6(6) . . . . ?
C038 C032 C03L O00D 59.2(7) . . . . ?
C03A C02A C02X C02Y -0.5(8) . . . . ?
C03C C02O C02S C02K 3.8(8) . . . . ?
C03D O00B C02A C02X 179.7(5) . . . . ?
C03D O00B C02A C03A 0.7(8) . . . . ?
C03K C031 C037 O00C 117.7(7) . . . . ?
C03L O00D C02M C025 174.9(4) . . . . ?
C03L C032 C038 C03C -174.8(5) . . . . ?
C03T O039 C03Y C03U -64.8(10) . . . . ?
C03X O03M C5 C1 145.6(14) . . . . ?
C03Y O039 C03T C043 -174.2(8) . . . . ?
C5 O03M C03X C042 178.9(11) . . . . ?

_olex2_submission_original_sample_id 4C_CuRot
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_cu_zy_1             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: A complete dataset was collected; however, the crystals exhibited 
very weak diffraction at high angles, with only faint diffraction spots observed
 beyond a d-value of 0.9. Consequently, reliable diffraction data could only be 
obtained at moderate resolution, despite multiple efforts to enhance crystal
 quality.
;
# end Validation Reply Form
