# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_gac269_3_sq
_database_code_depnum_ccdc_archive 'CCDC 1840858'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2017-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT230_gac269_3_sq         
;
PROBLEM: Hirshfeld Test Diff for O1D --C1D
RESPONSE: This is part of the coordinated DMF molecule which was found to be 
highly disordered. Because the solvent molecule isn't chemically important,
it was decided to refine only one orientation of the DMF molecule.
;

_vrf_PLAT420_gac269_3_sq         
;
PROBLEM: D-H Without Acceptor
RESPONSE: This arises from the water molecule coordinated
to the Cu ion on the interior of the MOP. The protons
point into the cavity of the MOP, where SQUEEZE has been
used to remove very disordered solvent.
;

# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H82 Cu4 N2 O24'
_chemical_formula_sum            'C110 H82 Cu4 N2 O24'
_chemical_formula_weight         2069.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu4 C100 H48 O25 N4'
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'
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'

_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                   15.9653(3)
_cell_length_b                   17.6910(4)
_cell_length_c                   18.2258(5)
_cell_angle_alpha                61.811(2)
_cell_angle_beta                 88.110(2)
_cell_angle_gamma                64.125(2)
_cell_volume                     3983.81(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    32905
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.1160
_cell_measurement_theta_min      2.1070
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.863
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            98887
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  93.00   0.50   12.00    --    4.00  45.00 150.00  356
  2  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00  60.00  356
  3  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00  30.00  356
  4  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00 150.00  356
  5  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00 120.00  356
  6  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00 120.00  356
  7  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00 150.00  356
  8  ω   -111.00  67.00   0.50   12.00    --  -22.00  45.00  90.00  356
  9  ω    -13.00  63.00   0.50   12.00    --  -22.00  45.00  90.00  152
 10  ω    -20.00  20.00   0.50   12.00    --  -22.00  45.00  60.00   80
 11  ω    -59.00  67.00   0.50   12.00    --  -22.00  45.00  -8.74  252
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503046000
_diffrn_orient_matrix_UB_12      0.0202917000
_diffrn_orient_matrix_UB_13      -0.0058406000
_diffrn_orient_matrix_UB_21      0.0047883000
_diffrn_orient_matrix_UB_22      -0.0476261000
_diffrn_orient_matrix_UB_23      0.0216675000
_diffrn_orient_matrix_UB_31      0.0026064000
_diffrn_orient_matrix_UB_32      -0.0010889000
_diffrn_orient_matrix_UB_33      0.0392893000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11852
_reflns_number_total             14398
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14398
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+2.6207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          SQUEEZE
_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, All O(H,H) groups
2. Restrained distances
 C46-C47
 1.38 with sigma of 0.02
 C47-C48
 1.38 with sigma of 0.02
 C48-C49
 1.38 with sigma of 0.02
 C461-C471
 1.38 with sigma of 0.02
 C471-C481
 1.38 with sigma of 0.02
 C481-C491
 1.38 with sigma of 0.02
 C491-C50
 1.38 with sigma of 0.02
 C44-C45B
 1.16 with sigma of 0.02
 C45B-C46
 1.46 with sigma of 0.02
 C491-C501
 1.38 with sigma of 0.02
 C501-C52
 1.48 with sigma of 0.02
 C49-C50
 1.38 with sigma of 0.02
 C51B-C50
 1.38 with sigma of 0.02
 C50-C52
 1.48 with sigma of 0.02
 C46-C51A
 1.38 with sigma of 0.02
 C51A-C50
 1.38 with sigma of 0.02
 C51B-C501
 1.38 with sigma of 0.02
 C461-C51B
 1.38 with sigma of 0.02
 C45B-C461
 1.45 with sigma of 0.02
 C45A-C46
 1.45 with sigma of 0.02
 C44-C45A
 1.16 with sigma of 0.02
 C45B-C44
 1.16 with sigma of 0.02
 C2D-N1D
 1.45 with sigma of 0.02
 N1D-C3D
 1.48 with sigma of 0.02
3. Rigid bond restraints
 C44, C45B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C44 \\sim C45B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C49) = Uanis(C491)
Uanis(C48) = Uanis(C481)
Uanis(C471) = Uanis(C47)
Uanis(C461) = Uanis(C46)
Uanis(C501) = Uanis(C50)
Uanis(C51B) = Uanis(C51A)
Uanis(C45A) = Uanis(C45B)
5. Others
 Sof(C51B)=Sof(H51B)=Sof(C45B)=Sof(C491)=Sof(H491)=Sof(C461)=Sof(C471)=
 Sof(H471)=Sof(C481)=Sof(H481)=Sof(C501)=1-FVAR(1)
 Sof(C50)=Sof(C46)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=Sof(C49)=Sof(H49)=
 Sof(C51A)=Sof(H51A)=Sof(C45A)=FVAR(1)
6.a Rotating group:
 O1S(H1SA,H1SB)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C28(H28A,H28B)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C42(H42), C16(H16), C30(H30), C14(H14), C25(H25), C38(H38),
 C40(H40), C4(H4), C12(H12), C23(H23), C51B(H51B), C8(H8), C22(H22), C21(H21),
 C13(H13), C32(H32), C39(H39), C6(H6), C48(H48), C47(H47), C49(H49), C491(H491),
  C471(H471), C481(H481), C51A(H51A), C1D(H1D)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C3D(H3DA,H3DB,H3DC), C2D(H2DA,H2DB,H2DC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74633(2) -0.17654(2) 0.82356(2) 0.02288(8) Uani 1 1 d . . . . .
Cu2 Cu 1.15945(2) 0.10571(2) 0.28730(2) 0.02468(8) Uani 1 1 d . . . . .
O6 O 0.48901(11) 0.12406(11) -0.02290(10) 0.0315(4) Uani 1 1 d . . . . .
O7 O 1.18111(10) 0.17372(11) 0.09300(9) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.73224(11) 0.01828(10) 0.69105(10) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.65056(10) -0.04051(10) 0.78420(9) 0.0290(3) Uani 1 1 d . . . . .
O1D O 0.67288(11) -0.24700(11) 0.90598(10) 0.0285(3) Uani 1 1 d . . . . .
O8 O 1.09693(10) 0.12038(11) 0.18675(10) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.36597(12) 0.77450(11) 0.19339(10) 0.0398(4) Uani 1 1 d . . . . .
O5 O 1.06687(11) 0.24210(11) 0.24994(10) 0.0333(4) Uani 1 1 d . . . . .
O10 O 0.76466(11) -0.10394(12) 0.62815(10) 0.0341(4) Uani 1 1 d . . . . .
O4 O 1.14555(12) 0.30080(11) 0.15272(11) 0.0400(4) Uani 1 1 d . . . . .
O9 O 0.68646(12) -0.16581(13) 0.72351(10) 0.0386(4) Uani 1 1 d . . . . .
C34 C 0.55157(17) 0.05550(17) 0.12736(15) 0.0323(5) Uani 1 1 d . . . . .
H34 H 0.496009 0.051158 0.143773 0.039 Uiso 1 1 calc R . . . .
C29 C 0.55829(16) 0.09199(16) 0.04225(15) 0.0308(5) Uani 1 1 d . . . . .
C17 C 0.66130(15) 0.02804(15) 0.72469(13) 0.0259(5) Uani 1 1 d . . . . .
C41 C 1.06310(15) 0.14749(15) 0.04929(14) 0.0289(5) Uani 1 1 d . . . . .
O1S O 1.08550(15) 0.03622(16) 0.36891(13) 0.0632(6) Uani 1 1 d . . . . .
H1SA H 1.081526 0.025586 0.420950 0.095 Uiso 1 1 d GR . . . .
H1SB H 1.052461 0.011751 0.359178 0.095 Uiso 1 1 d GR . . . .
C15 C 0.58099(15) 0.12988(15) 0.68853(14) 0.0279(5) Uani 1 1 d . . . . .
C37 C 0.93819(17) 0.12142(19) 0.01098(16) 0.0377(6) Uani 1 1 d . . . . .
C43 C 1.11801(14) 0.14725(14) 0.11442(14) 0.0271(5) Uani 1 1 d . . . . .
C42 C 0.99059(16) 0.12207(17) 0.07004(15) 0.0326(5) Uani 1 1 d . . . . .
H42 H 0.976858 0.105036 0.125069 0.039 Uiso 1 1 calc R . . . .
C2 C 0.28011(16) 0.79892(17) 0.22535(16) 0.0355(5) Uani 1 1 d . . . . .
H2A H 0.294718 0.784679 0.284250 0.043 Uiso 1 1 calc R . . . .
H2B H 0.249638 0.760586 0.225711 0.043 Uiso 1 1 calc R . . . .
C28 C 0.40625(15) 0.11080(17) -0.00219(15) 0.0307(5) Uani 1 1 d . . . . .
H28A H 0.372053 0.145575 0.027794 0.037 Uiso 1 1 calc R . . . .
H28B H 0.425488 0.040641 0.034902 0.037 Uiso 1 1 calc R . . . .
C16 C 0.58373(16) 0.20538(16) 0.61413(15) 0.0311(5) Uani 1 1 d . . . . .
H16 H 0.638420 0.192486 0.590038 0.037 Uiso 1 1 calc R . . . .
C30 C 0.63935(17) 0.10017(18) 0.01792(15) 0.0362(5) Uani 1 1 d . . . . .
H30 H 0.643463 0.125266 -0.040281 0.043 Uiso 1 1 calc R . . . .
C27 C 0.34367(16) 0.15258(18) -0.08602(16) 0.0353(5) Uani 1 1 d . . . . .
H27A H 0.322273 0.222767 -0.120588 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.288111 0.141881 -0.075509 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.379911 0.120267 -0.116505 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.62783(19) 0.0252(2) 0.18872(16) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.21501(17) 0.90642(17) 0.16638(16) 0.0379(6) Uani 1 1 d . . . . .
H1A H 0.247100 0.943205 0.164921 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.156314 0.926972 0.187025 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.199251 0.919027 0.108838 0.057 Uiso 1 1 calc GR . . . .
C24 C 1.00156(18) 0.41329(17) 0.16017(15) 0.0371(6) Uani 1 1 d . . . . .
C14 C 0.50139(17) 0.14971(17) 0.72430(15) 0.0364(6) Uani 1 1 d . . . . .
H14 H 0.499801 0.099201 0.775615 0.044 Uiso 1 1 calc R . . . .
C36 C 0.86116(18) 0.0991(2) 0.03304(16) 0.0429(6) Uani 1 1 d . . . . .
C11 C 0.50657(18) 0.29929(17) 0.57533(16) 0.0387(6) Uani 1 1 d . . . . .
C26 C 1.07729(16) 0.31112(16) 0.19030(14) 0.0328(5) Uani 1 1 d . . . . .
C52 C 0.70438(18) -0.13368(18) 0.65015(15) 0.0357(5) Uani 1 1 d D . . . .
C31 C 0.71398(18) 0.0716(2) 0.07874(16) 0.0406(6) Uani 1 1 d . . . . .
C25 C 0.92119(18) 0.43120(17) 0.19517(16) 0.0395(6) Uani 1 1 d . . . . .
H25 H 0.915875 0.378256 0.240630 0.047 Uiso 1 1 calc R . . . .
C3 C 0.44069(18) 0.68268(17) 0.24125(16) 0.0405(6) Uani 1 1 d . . . . .
C10 C 0.51003(18) 0.37664(17) 0.49868(17) 0.0433(6) Uani 1 1 d . . . . .
C38 C 0.96068(19) 0.1436(2) -0.06895(17) 0.0476(7) Uani 1 1 d . . . . .
H38 H 0.926385 0.141829 -0.109247 0.057 Uiso 1 1 calc R . . . .
C44 C 0.6222(2) -0.0145(2) 0.27733(17) 0.0503(7) Uani 1 1 d D U . . .
C40 C 1.08373(17) 0.17104(19) -0.03090(16) 0.0386(6) Uani 1 1 d . . . . .
H40 H 1.132404 0.189196 -0.045829 0.046 Uiso 1 1 calc R . . . .
C4 C 0.43612(19) 0.60839(17) 0.31410(17) 0.0447(7) Uani 1 1 d . . . . .
H4 H 0.378126 0.619256 0.333236 0.054 Uiso 1 1 calc R . . . .
C12 C 0.42628(19) 0.31698(18) 0.61124(18) 0.0497(7) Uani 1 1 d . . . . .
H12 H 0.372630 0.380424 0.584475 0.060 Uiso 1 1 calc R . . . .
C23 C 1.0095(2) 0.49169(18) 0.09435(17) 0.0475(7) Uani 1 1 d . . . . .
H23 H 1.064860 0.480331 0.071133 0.057 Uiso 1 1 calc R . . . .
C7 C 0.60581(19) 0.57557(18) 0.25662(17) 0.0454(7) Uani 1 1 d . . . . .
C35 C 0.79462(19) 0.0854(2) 0.05346(16) 0.0447(6) Uani 1 1 d . . . . .
C51B C 0.6754(8) -0.1111(7) 0.5053(7) 0.0297(15) Uani 0.452(3) 1 d D . P A 2
H51B H 0.714978 -0.081018 0.488700 0.036 Uiso 0.452(3) 1 calc R . P A 2
C8 C 0.52469(18) 0.66681(17) 0.21164(16) 0.0419(6) Uani 1 1 d . . . . .
H8 H 0.526858 0.717756 0.161113 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6933(2) 0.55915(18) 0.22580(18) 0.0485(7) Uani 1 1 d . . . . .
C22 C 0.9366(2) 0.58576(18) 0.06309(17) 0.0509(7) Uani 1 1 d . . . . .
H22 H 0.941939 0.638685 0.017668 0.061 Uiso 1 1 calc R . . . .
C20 C 0.84829(19) 0.52672(18) 0.16371(17) 0.0436(6) Uani 1 1 d . . . . .
C21 C 0.8565(2) 0.60419(18) 0.09648(17) 0.0487(7) Uani 1 1 d . . . . .
H21 H 0.806768 0.669324 0.074009 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7641(2) 0.54444(18) 0.19913(18) 0.0498(7) Uani 1 1 d . . . . .
C13 C 0.42472(19) 0.24270(19) 0.68530(18) 0.0486(7) Uani 1 1 d . . . . .
H13 H 0.370318 0.255645 0.709748 0.058 Uiso 1 1 calc R . . . .
C32 C 0.7085(2) 0.0332(2) 0.16469(17) 0.0469(7) Uani 1 1 d . . . . .
H32 H 0.759777 0.012649 0.206503 0.056 Uiso 1 1 calc R . . . .
C39 C 1.0332(2) 0.1681(2) -0.08929(18) 0.0515(7) Uani 1 1 d . . . . .
H39 H 1.048510 0.182967 -0.143600 0.062 Uiso 1 1 calc R . . . .
C9 C 0.51435(19) 0.43969(18) 0.43575(18) 0.0470(7) Uani 1 1 d . . . . .
C50 C 0.6347(4) -0.1121(4) 0.5779(4) 0.0332(12) Uani 0.548(3) 1 d D . P A 1
C6 C 0.60245(19) 0.50059(17) 0.33020(17) 0.0476(7) Uani 1 1 d . . . . .
H6 H 0.657629 0.438459 0.360421 0.057 Uiso 1 1 calc R . . . .
C5 C 0.51834(19) 0.51668(17) 0.35942(17) 0.0449(7) Uani 1 1 d . . . . .
C45B C 0.6333(9) -0.0668(6) 0.3538(6) 0.0384(16) Uani 0.452(3) 1 d D U P A 2
C46 C 0.5919(4) -0.0657(4) 0.4315(4) 0.0389(11) Uani 0.548(3) 1 d D . P A 1
C48 C 0.4961(5) -0.1121(6) 0.5296(4) 0.0767(18) Uani 0.548(3) 1 d D . P A 1
H48 H 0.442485 -0.122680 0.541223 0.092 Uiso 0.548(3) 1 calc R . P A 1
C47 C 0.5132(5) -0.0811(5) 0.4484(3) 0.0606(13) Uani 0.548(3) 1 d D . P A 1
H47 H 0.471708 -0.070422 0.404335 0.073 Uiso 0.548(3) 1 calc R . P A 1
C49 C 0.5557(4) -0.1279(5) 0.5937(3) 0.0516(11) Uani 0.548(3) 1 d D . P A 1
H49 H 0.543285 -0.149771 0.649424 0.062 Uiso 0.548(3) 1 calc R . P A 1
C491 C 0.6130(5) -0.2013(6) 0.6154(4) 0.0516(11) Uani 0.452(3) 1 d D . P A 2
H491 H 0.607005 -0.229788 0.673066 0.062 Uiso 0.452(3) 1 calc R . P A 2
C461 C 0.6283(5) -0.1146(5) 0.4456(5) 0.0389(11) Uani 0.452(3) 1 d D . P A 2
C471 C 0.5758(6) -0.1647(6) 0.4726(4) 0.0606(13) Uani 0.452(3) 1 d D . P A 2
H471 H 0.543697 -0.168315 0.432413 0.073 Uiso 0.452(3) 1 calc R . P A 2
C481 C 0.5695(6) -0.2095(8) 0.5576(4) 0.0767(18) Uani 0.452(3) 1 d D . P A 2
H481 H 0.535463 -0.245500 0.575581 0.092 Uiso 0.452(3) 1 calc R . P A 2
C501 C 0.6654(6) -0.1518(5) 0.5902(6) 0.0332(12) Uani 0.452(3) 1 d D . P A 2
C51A C 0.6510(6) -0.0795(5) 0.4961(6) 0.0297(15) Uani 0.548(3) 1 d D . P A 1
H51A H 0.703194 -0.066505 0.483940 0.036 Uiso 0.548(3) 1 calc R . P A 1
C45A C 0.6064(7) -0.0321(5) 0.3470(5) 0.0384(16) Uani 0.548(3) 1 d D . P A 1
N1D N 0.5675(2) -0.3037(2) 0.92885(17) 0.0615(7) Uani 1 1 d D . . . .
C1D C 0.6118(2) -0.2571(2) 0.88055(19) 0.0520(7) Uani 1 1 d . . . . .
H1D H 0.594144 -0.228974 0.820693 0.062 Uiso 1 1 calc R . . . .
C3D C 0.5830(3) -0.3417(3) 1.0174(2) 0.0873(13) Uani 1 1 d D . . . .
H3DA H 0.602037 -0.411411 1.046931 0.131 Uiso 1 1 calc GR . . . .
H3DB H 0.524058 -0.307315 1.031899 0.131 Uiso 1 1 calc GR . . . .
H3DC H 0.633622 -0.332712 1.035097 0.131 Uiso 1 1 calc GR . . . .
C2D C 0.4853(4) -0.3027(5) 0.8920(3) 0.138(2) Uani 1 1 d D . . . .
H2DA H 0.428810 -0.272971 0.911623 0.207 Uiso 1 1 calc GR . . . .
H2DB H 0.500058 -0.369805 0.910456 0.207 Uiso 1 1 calc GR . . . .
H2DC H 0.472701 -0.264796 0.829616 0.207 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6398(3) 2_756 ?
Cu1 O7 1.9737(15) 2_756 ?
Cu1 O2 1.9680(15) . ?
Cu1 O1D 2.1392(14) . ?
Cu1 O4 1.9592(16) 2_756 ?
Cu1 O9 1.9759(16) . ?
Cu2 O3 1.9682(15) 2_756 ?
Cu2 O8 1.9665(15) . ?
Cu2 O5 1.9677(15) . ?
Cu2 O10 1.9718(16) 2_756 ?
Cu2 O1S 2.1309(18) . ?
O6 C29 1.363(3) . ?
O6 C28 1.448(2) . ?
O7 C43 1.265(2) . ?
O3 C17 1.254(3) . ?
O2 C17 1.266(3) . ?
O1D C1D 1.207(3) . ?
O8 C43 1.263(3) . ?
O1 C2 1.440(3) . ?
O1 C3 1.364(3) . ?
O5 C26 1.270(3) . ?
O10 C52 1.257(3) . ?
O4 C26 1.259(3) . ?
O9 C52 1.262(3) . ?
C34 C29 1.392(3) . ?
C34 C33 1.405(3) . ?
C29 C30 1.399(3) . ?
C17 C15 1.497(3) . ?
C41 C43 1.496(3) . ?
C41 C42 1.396(3) . ?
C41 C40 1.390(3) . ?
C15 C16 1.400(3) . ?
C15 C14 1.391(3) . ?
C37 C42 1.392(3) . ?
C37 C36 1.439(3) . ?
C37 C38 1.398(4) . ?
C2 C1 1.507(3) . ?
C28 C27 1.506(3) . ?
C16 C11 1.393(3) . ?
C30 C31 1.392(3) . ?
C33 C44 1.444(4) . ?
C33 C32 1.391(3) . ?
C24 C26 1.493(3) . ?
C24 C25 1.391(3) . ?
C24 C23 1.396(3) . ?
C14 C13 1.380(3) . ?
C36 C35 1.200(3) . ?
C11 C10 1.443(3) . ?
C11 C12 1.399(4) . ?
C52 C50 1.540(7) . ?
C52 C501 1.495(9) . ?
C31 C35 1.434(3) . ?
C31 C32 1.400(4) . ?
C25 C20 1.397(3) . ?
C3 C4 1.387(3) . ?
C3 C8 1.391(3) . ?
C10 C9 1.191(4) . ?
C38 C39 1.388(4) . ?
C44 C45B 1.219(9) . ?
C44 C45A 1.203(8) . ?
C40 C39 1.390(4) . ?
C4 C5 1.409(3) . ?
C12 C13 1.378(4) . ?
C23 C22 1.381(4) . ?
C7 C8 1.396(3) . ?
C7 C18 1.448(4) . ?
C7 C6 1.392(3) . ?
C51B C461 1.382(13) . ?
C51B C501 1.405(13) . ?
C18 C19 1.187(4) . ?
C22 C21 1.373(4) . ?
C20 C21 1.398(4) . ?
C20 C19 1.445(4) . ?
C9 C5 1.440(3) . ?
C50 C49 1.399(8) . ?
C50 C51A 1.384(10) . ?
C6 C5 1.389(4) . ?
C45B C461 1.494(10) . ?
C46 C47 1.393(7) . ?
C46 C51A 1.392(10) . ?
C46 C45A 1.418(9) . ?
C48 C47 1.379(7) . ?
C48 C49 1.373(7) . ?
C491 C481 1.377(8) . ?
C491 C501 1.381(10) . ?
C461 C471 1.392(9) . ?
C471 C481 1.391(8) . ?
N1D C1D 1.319(3) . ?
N1D C3D 1.405(4) . ?
N1D C2D 1.483(5) . ?

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
O7 Cu1 Cu2 87.25(4) 2_756 2_756 ?
O7 Cu1 O1D 98.90(6) 2_756 . ?
O7 Cu1 O9 168.38(6) 2_756 . ?
O2 Cu1 Cu2 87.20(4) . 2_756 ?
O2 Cu1 O7 89.28(6) . 2_756 ?
O2 Cu1 O1D 98.22(6) . . ?
O2 Cu1 O9 88.92(7) . . ?
O1D Cu1 Cu2 171.80(4) . 2_756 ?
O4 Cu1 Cu2 81.89(5) 2_756 2_756 ?
O4 Cu1 O7 89.88(7) 2_756 2_756 ?
O4 Cu1 O2 169.09(6) 2_756 . ?
O4 Cu1 O1D 92.66(6) 2_756 . ?
O4 Cu1 O9 89.71(8) 2_756 . ?
O9 Cu1 Cu2 81.19(5) . 2_756 ?
O9 Cu1 O1D 92.72(6) . . ?
O3 Cu2 Cu1 81.22(4) 2_756 2_756 ?
O3 Cu2 O10 88.68(7) 2_756 2_756 ?
O3 Cu2 O1S 93.51(8) 2_756 . ?
O8 Cu2 Cu1 81.20(4) . 2_756 ?
O8 Cu2 O3 90.56(7) . 2_756 ?
O8 Cu2 O5 88.96(7) . . ?
O8 Cu2 O10 168.41(6) . 2_756 ?
O8 Cu2 O1S 92.68(7) . . ?
O5 Cu2 Cu1 86.58(4) . 2_756 ?
O5 Cu2 O3 167.72(6) . 2_756 ?
O5 Cu2 O10 89.34(7) . 2_756 ?
O5 Cu2 O1S 98.77(8) . . ?
O10 Cu2 Cu1 87.25(4) 2_756 2_756 ?
O10 Cu2 O1S 98.92(8) 2_756 . ?
O1S Cu2 Cu1 171.83(7) . 2_756 ?
C29 O6 C28 118.35(17) . . ?
C43 O7 Cu1 119.20(15) . 2_756 ?
C17 O3 Cu2 126.38(13) . 2_756 ?
C17 O2 Cu1 119.10(14) . . ?
C1D O1D Cu1 123.02(17) . . ?
C43 O8 Cu2 126.70(14) . . ?
C3 O1 C2 117.85(18) . . ?
C26 O5 Cu2 119.91(14) . . ?
C52 O10 Cu2 119.44(15) . 2_756 ?
C26 O4 Cu1 126.11(15) . 2_756 ?
C52 O9 Cu1 126.27(15) . . ?
C29 C34 C33 119.3(2) . . ?
O6 C29 C34 124.7(2) . . ?
O6 C29 C30 115.0(2) . . ?
C34 C29 C30 120.3(2) . . ?
O3 C17 O2 125.8(2) . . ?
O3 C17 C15 116.54(18) . . ?
O2 C17 C15 117.57(19) . . ?
C42 C41 C43 119.3(2) . . ?
C40 C41 C43 121.36(19) . . ?
C40 C41 C42 119.4(2) . . ?
C16 C15 C17 119.0(2) . . ?
C14 C15 C17 121.30(19) . . ?
C14 C15 C16 119.6(2) . . ?
C42 C37 C36 119.3(2) . . ?
C42 C37 C38 119.4(2) . . ?
C38 C37 C36 121.3(2) . . ?
O7 C43 C41 117.9(2) . . ?
O8 C43 O7 125.5(2) . . ?
O8 C43 C41 116.61(18) . . ?
C37 C42 C41 120.7(2) . . ?
O1 C2 C1 106.59(19) . . ?
O6 C28 C27 106.01(18) . . ?
C11 C16 C15 120.2(2) . . ?
C31 C30 C29 120.2(2) . . ?
C34 C33 C44 119.6(2) . . ?
C32 C33 C34 120.5(2) . . ?
C32 C33 C44 119.9(2) . . ?
C25 C24 C26 120.5(2) . . ?
C25 C24 C23 119.4(2) . . ?
C23 C24 C26 120.0(2) . . ?
C13 C14 C15 120.1(2) . . ?
C35 C36 C37 175.2(3) . . ?
C16 C11 C10 119.8(2) . . ?
C16 C11 C12 119.2(2) . . ?
C12 C11 C10 120.9(2) . . ?
O5 C26 C24 117.8(2) . . ?
O4 C26 O5 125.4(2) . . ?
O4 C26 C24 116.7(2) . . ?
O10 C52 O9 125.8(2) . . ?
O10 C52 C50 116.5(3) . . ?
O10 C52 C501 116.7(4) . . ?
O9 C52 C50 116.7(3) . . ?
O9 C52 C501 116.2(4) . . ?
C30 C31 C35 120.4(2) . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 C35 119.7(2) . . ?
C24 C25 C20 120.2(2) . . ?
O1 C3 C4 124.2(2) . . ?
O1 C3 C8 115.1(2) . . ?
C4 C3 C8 120.8(2) . . ?
C9 C10 C11 179.0(3) . . ?
C39 C38 C37 119.8(2) . . ?
C45B C44 C33 165.6(5) . . ?
C45A C44 C33 169.2(4) . . ?
C41 C40 C39 120.1(2) . . ?
C3 C4 C5 119.3(2) . . ?
C13 C12 C11 120.3(2) . . ?
C22 C23 C24 119.9(2) . . ?
C8 C7 C18 119.6(2) . . ?
C6 C7 C8 120.2(2) . . ?
C6 C7 C18 120.2(2) . . ?
C36 C35 C31 177.9(3) . . ?
C461 C51B C501 120.5(12) . . ?
C3 C8 C7 119.6(2) . . ?
C19 C18 C7 177.8(4) . . ?
C21 C22 C23 121.2(2) . . ?
C25 C20 C21 119.5(2) . . ?
C25 C20 C19 119.9(2) . . ?
C21 C20 C19 120.6(2) . . ?
C22 C21 C20 119.7(2) . . ?
C18 C19 C20 177.5(3) . . ?
C12 C13 C14 120.7(2) . . ?
C33 C32 C31 119.8(2) . . ?
C38 C39 C40 120.6(3) . . ?
C10 C9 C5 179.3(3) . . ?
C49 C50 C52 121.0(5) . . ?
C51A C50 C52 120.2(6) . . ?
C51A C50 C49 118.7(7) . . ?
C5 C6 C7 120.0(2) . . ?
C4 C5 C9 119.6(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C9 120.3(2) . . ?
C44 C45B C461 168.5(8) . . ?
C47 C46 C45A 118.1(7) . . ?
C51A C46 C47 119.7(7) . . ?
C51A C46 C45A 122.1(8) . . ?
C49 C48 C47 120.7(5) . . ?
C48 C47 C46 119.6(5) . . ?
C48 C49 C50 120.6(5) . . ?
C481 C491 C501 120.5(6) . . ?
C51B C461 C45B 121.5(9) . . ?
C51B C461 C471 118.6(8) . . ?
C471 C461 C45B 119.9(8) . . ?
C481 C471 C461 121.1(6) . . ?
C491 C481 C471 119.5(6) . . ?
C51B C501 C52 119.4(8) . . ?
C491 C501 C52 120.8(7) . . ?
C491 C501 C51B 119.6(9) . . ?
C50 C51A C46 120.7(9) . . ?
C44 C45A C46 172.3(7) . . ?
C1D N1D C3D 121.9(3) . . ?
C1D N1D C2D 122.0(3) . . ?
C3D N1D C2D 115.1(3) . . ?
O1D C1D N1D 125.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.613
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_gac269_sq
_database_code_depnum_ccdc_archive 'CCDC 1840859'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT231_gac269_sq           
;
PROBLEM: Hirshfeld Test (Solvent) C4E  --C5E 
RESPONSE: This is caused by some disorder in the THF molecule, 
which wasn't necessary to model
;

_vrf_PLAT420_gac269_sq           
;
PROBLEM: D-H Without Acceptor O1W --H1WA
RESPONSE: These protons were added geometrically and point into the cavity 
of the molecule, where the SQUEEZE algorithm 
has been used to remove some highly disordered solvent.
;

# end Validation Reply Form 


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C112 H84 Cu4 O24, 10(C4 H8 O)'
_chemical_formula_sum            'C152 H164 Cu4 O34'
_chemical_formula_weight         2788.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H48 O7 Cu4'
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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5382(15)
_cell_length_b                   25.3600(16)
_cell_length_c                   19.6509(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.080(10)
_cell_angle_gamma                90
_cell_volume                     8297.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22093
_cell_measurement_temperature    97
_cell_measurement_theta_max      30.0150
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            85503
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      97
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -41.00   0.50   24.00    --    4.00  45.00  30.00   52
  2  ω    -26.00   0.00   0.50   24.00    --    4.00  45.00  90.00   52
  3  ω   -103.00 -37.00   0.50   24.00    --  -13.90  45.00 150.00  132
  4  ω    -52.00  34.00   0.50   24.00    --  -13.90  45.00  60.00  172
  5  ω    -19.00   7.00   0.50   24.00    --  -13.90  45.00 150.00   52
  6  ω   -103.00  75.00   0.50   24.00    --  -13.90  45.00   0.00  356
  7  ω    -73.00 -23.00   0.50   24.00    --  -13.90  45.00 120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182749000
_diffrn_orient_matrix_UB_12      0.0224061000
_diffrn_orient_matrix_UB_13      -0.0075012000
_diffrn_orient_matrix_UB_21      -0.0200776000
_diffrn_orient_matrix_UB_22      -0.0055411000
_diffrn_orient_matrix_UB_23      -0.0394178000
_diffrn_orient_matrix_UB_31      -0.0328141000
_diffrn_orient_matrix_UB_32      0.0157804000
_diffrn_orient_matrix_UB_33      -0.0031090000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13755
_reflns_number_total             17542
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         17542
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+6.1153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C4A-C3A
 1.52 with sigma of 0.02
 C2A-C3A
 1.52 with sigma of 0.02
 O1A-C2A
 1.48 with sigma of 0.02
 C5A-O1A
 1.48 with sigma of 0.02
 C5T-C4T
 1.48 with sigma of 0.02
 C3C-C2C
 1.52 with sigma of 0.02
 C32E-C4E
 1.52 with sigma of 0.02
 C5E-C4E
 1.52 with sigma of 0.02
 C32E-C22E
 1.52 with sigma of 0.02
 O1E-C5E
 1.42 with sigma of 0.02
 O1E-C22E
 1.42 with sigma of 0.02
 C22E-C32E
 1.48 with sigma of 0.02
 C21E-O1E
 1.42 with sigma of 0.02
 C21E-C31E
 1.48 with sigma of 0.02
 C31E-C4E
 1.52 with sigma of 0.02
 C4E-C32E
 1.52 with sigma of 0.02
 C4E-C5E
 1.5 with sigma of 0.02
 C5E-O1E
 1.48 with sigma of 0.02
3. Rigid bond restraints
 O1E, C5E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22E, O1E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32E, C22E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5E, C4E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32E, C4E
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1E \\sim C5E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1E \\sim C22E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C22E \\sim C32E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C4E \\sim C5E: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C32E \\sim C4E: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C3B \\sim C2B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3B \\sim C4B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(H4EC)=Sof(H4ED)=Sof(C22E)=Sof(H22A)=Sof(H22B)=Sof(C32E)=Sof(H32A)=
 Sof(H32B)=1-FVAR(1)
 Sof(H4EA)=Sof(H4EB)=Sof(C21E)=Sof(H21A)=Sof(H21B)=Sof(C31E)=Sof(H31A)=
 Sof(H31B)=FVAR(1)
6.a Rotating group:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C25(H25A,H25B), C5B(H5BA,H5BB), C2T(H2TA,H2TB), C5T(H5TA,
 H5TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB), C4B(H4BA,H4BB), C5C(H5CA,H5CB),
 C3D(H3DA,H3DB), C2B(H2BA,H2BB), C4D(H4DA,H4DB), C4C(H4CA,H4CB), C3A(H3AA,H3AB),
  C4E(H4EC,H4ED), C4E(H4EA,H4EB), C3B(H3BA,H3BB), C2A(H2AA,H2AB), C2C(H2CA,
 H2CB), C4A(H4AA,H4AB), C2D(H2DA,H2DB), C5A(H5AA,H5AB), C22E(H22A,H22B),
 C3C(H3CA,H3CB), C5D(H5DA,H5DB), C32E(H32A,H32B), C5E(H5EA,H5EB), C21E(H21A,
 H21B), C31E(H31A,H31B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C40(H40), C47(H47), C36(H36), C23(H23), C49(H49), C2(H2), C38(H38),
 C12(H12), C21(H21), C10(H10), C11(H11), C30(H30), C45(H45), C28(H28), C46(H46),
  C37(H37), C32(H32), C4(H4), C6(H6), C20(H20), C19(H19)
6.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.86423(2) 0.36193(2) 0.56489(2) 0.01724(8) Uani 1 1 d . . . . .
Cu2 Cu 0.26322(2) 0.58421(2) 0.45082(2) 0.01774(8) Uani 1 1 d . . . . .
O7 O 0.91380(9) 0.43128(6) 0.57251(9) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.81549(9) 0.36619(7) 0.45364(9) 0.0234(3) Uani 1 1 d . . . . .
O8 O 0.79920(9) 0.47636(6) 0.54217(9) 0.0258(4) Uani 1 1 d . . . . .
O5 O 0.09910(9) 0.63641(6) 0.32481(9) 0.0243(3) Uani 1 1 d . . . . .
O6 O 0.80850(9) 0.89099(6) 0.47148(10) 0.0268(4) Uani 1 1 d . . . . .
O1T O 0.95980(9) 0.31312(6) 0.56540(9) 0.0246(4) Uani 1 1 d . . . . .
O9 O 0.30676(9) 0.65222(6) 0.43960(9) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.69904(9) 0.40267(7) 0.43972(8) 0.0239(4) Uani 1 1 d . . . . .
O4 O 0.19985(9) 0.58136(6) 0.33905(9) 0.0245(4) Uani 1 1 d . . . . .
O10 O 0.20380(9) 0.69919(6) 0.44018(9) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.19016(11) 0.34953(7) -0.08888(10) 0.0359(4) Uani 1 1 d . . . . .
O1W O 0.36325(11) 0.53876(8) 0.45822(11) 0.0399(5) Uani 1 1 d . . . . .
H1WA H 0.390430 0.556008 0.439166 0.060 Uiso 1 1 d GR . . . .
H1WB H 0.346634 0.511197 0.429496 0.060 Uiso 1 1 d GR . . . .
O1B O 1.01885(14) 0.57944(8) 0.87210(11) 0.0480(5) Uani 1 1 d . . . . .
C39 C 0.91609(13) 0.52345(9) 0.56072(12) 0.0206(5) Uani 1 1 d . . . . .
C14 C 0.63313(13) 0.39233(9) 0.28305(13) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.600540 0.404686 0.304498 0.028 Uiso 1 1 calc R . . . .
C13 C 0.71328(13) 0.37964(9) 0.32961(12) 0.0205(5) Uani 1 1 d . . . . .
C22 C 0.10449(13) 0.60246(9) 0.21500(12) 0.0215(5) Uani 1 1 d . . . . .
C40 C 0.87502(13) 0.57103(9) 0.54732(13) 0.0235(5) Uani 1 1 d . . . . .
H40 H 0.821182 0.571440 0.537567 0.028 Uiso 1 1 calc R . . . .
C47 C 0.25747(14) 0.78889(9) 0.39423(13) 0.0235(5) Uani 1 1 d . . . . .
H47 H 0.204192 0.788426 0.386318 0.028 Uiso 1 1 calc R . . . .
C36 C 0.99484(14) 0.61704(10) 0.56120(13) 0.0251(5) Uani 1 1 d . . . . .
H36 H 1.020858 0.648264 0.560574 0.030 Uiso 1 1 calc R . . . .
C35 C 0.91417(14) 0.61815(9) 0.54842(13) 0.0245(5) Uani 1 1 d . . . . .
C44 C 0.41819(13) 0.79069(9) 0.42072(12) 0.0227(5) Uani 1 1 d . . . . .
C48 C 0.30485(13) 0.74406(9) 0.42121(12) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.14502(14) 0.57131(9) 0.18540(13) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.191659 0.553982 0.218070 0.027 Uiso 1 1 calc R . . . .
C43 C 0.50195(14) 0.79202(9) 0.43677(13) 0.0242(5) Uani 1 1 d . . . . .
C49 C 0.38516(13) 0.74471(9) 0.43435(12) 0.0224(5) Uani 1 1 d . . . . .
H49 H 0.416607 0.714632 0.452139 0.027 Uiso 1 1 calc R . . . .
C2 C 0.32005(14) 0.37582(10) 0.01197(13) 0.0261(5) Uani 1 1 d . . . . .
H2 H 0.347414 0.349312 0.000254 0.031 Uiso 1 1 calc R . . . .
C41 C 0.87333(13) 0.47309(9) 0.55863(12) 0.0194(5) Uani 1 1 d . . . . .
C38 C 0.99723(13) 0.52296(9) 0.57524(12) 0.0212(5) Uani 1 1 d . . . . .
H38 H 1.025219 0.491254 0.585213 0.025 Uiso 1 1 calc R . . . .
C12 C 0.76263(14) 0.36213(9) 0.29742(13) 0.0244(5) Uani 1 1 d . . . . .
H12 H 0.815736 0.353064 0.328289 0.029 Uiso 1 1 calc R . . . .
C3 C 0.36155(14) 0.40984(10) 0.07315(13) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.74479(13) 0.38343(9) 0.41420(12) 0.0208(5) Uani 1 1 d . . . . .
C50 C 0.26923(13) 0.69455(9) 0.43537(12) 0.0207(5) Uani 1 1 d . . . . .
C29 C 0.78354(14) 0.75337(10) 0.50427(13) 0.0265(5) Uani 1 1 d . . . . .
C21 C 0.03452(14) 0.62861(9) 0.16589(13) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.005977 0.648814 0.185278 0.028 Uiso 1 1 calc R . . . .
C5 C 0.23797(14) 0.45651(10) 0.04529(13) 0.0254(5) Uani 1 1 d . . . . .
C7 C 0.44683(15) 0.40287(10) 0.11842(13) 0.0282(5) Uani 1 1 d . . . . .
C42 C 0.57170(14) 0.79388(10) 0.45170(13) 0.0257(5) Uani 1 1 d . . . . .
C10 C 0.65195(14) 0.36995(10) 0.17235(13) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.631812 0.366718 0.120049 0.031 Uiso 1 1 calc R . . . .
C27 C 0.76984(14) 0.84667(9) 0.47714(13) 0.0238(5) Uani 1 1 d . . . . .
C17 C 0.15814(15) 0.52943(10) 0.07969(13) 0.0265(5) Uani 1 1 d . . . . .
C18 C 0.11684(14) 0.56542(10) 0.10670(13) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.73229(15) 0.35821(10) 0.21885(13) 0.0279(5) Uani 1 1 d . . . . .
H11 H 0.765795 0.347728 0.197377 0.033 Uiso 1 1 calc R . . . .
C16 C 0.19480(15) 0.49678(10) 0.06354(13) 0.0278(5) Uani 1 1 d . . . . .
C30 C 0.70236(14) 0.75107(10) 0.48972(13) 0.0266(5) Uani 1 1 d . . . . .
H30 H 0.679943 0.719203 0.494109 0.032 Uiso 1 1 calc R . . . .
C45 C 0.36977(14) 0.83549(10) 0.39248(13) 0.0250(5) Uani 1 1 d . . . . .
H45 H 0.391276 0.866060 0.382665 0.030 Uiso 1 1 calc R . . . .
C1 C 0.23738(15) 0.38201(10) -0.03121(13) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.81681(14) 0.80156(10) 0.49861(13) 0.0259(5) Uani 1 1 d . . . . .
H28 H 0.870852 0.803437 0.509321 0.031 Uiso 1 1 calc R . . . .
C24 C 0.13652(13) 0.60731(9) 0.29958(12) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.65541(14) 0.79651(10) 0.46872(13) 0.0241(5) Uani 1 1 d . . . . .
C46 C 0.28963(14) 0.83425(10) 0.37913(13) 0.0264(5) Uani 1 1 d . . . . .
H46 H 0.257534 0.863928 0.360033 0.032 Uiso 1 1 calc R . . . .
C33 C 0.83090(15) 0.70632(10) 0.52229(14) 0.0299(5) Uani 1 1 d . . . . .
O1C O 0.46259(17) 0.31622(11) 0.41581(16) 0.0755(8) Uani 1 1 d . . . . .
C37 C 1.03571(14) 0.56970(10) 0.57472(13) 0.0247(5) Uani 1 1 d . . . . .
H37 H 1.089268 0.569203 0.583497 0.030 Uiso 1 1 calc R . . . .
C9 C 0.60155(14) 0.38659(10) 0.20432(13) 0.0254(5) Uani 1 1 d . . . . .
C32 C 0.68890(14) 0.84494(10) 0.46210(13) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.657624 0.875304 0.447945 0.028 Uiso 1 1 calc R . . . .
C4 C 0.32076(15) 0.44990(10) 0.09030(13) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.348189 0.472121 0.131292 0.033 Uiso 1 1 calc R . . . .
C6 C 0.19703(15) 0.42301(10) -0.01565(13) 0.0272(5) Uani 1 1 d . . . . .
H6 H 0.142479 0.428026 -0.046121 0.033 Uiso 1 1 calc R . . . .
C8 C 0.51730(15) 0.39641(10) 0.15656(13) 0.0274(5) Uani 1 1 d . . . . .
C20 C 0.00763(15) 0.62434(10) 0.08789(13) 0.0288(5) Uani 1 1 d . . . . .
H20 H -0.037976 0.642746 0.055473 0.035 Uiso 1 1 calc R . . . .
C51 C 0.76173(15) 0.93716(10) 0.43929(15) 0.0300(5) Uani 1 1 d . . . . .
H51A H 0.736416 0.949297 0.470399 0.036 Uiso 1 1 calc R . . . .
H51B H 0.720173 0.929753 0.388808 0.036 Uiso 1 1 calc R . . . .
C25 C 0.22605(17) 0.30151(11) -0.09921(16) 0.0387(7) Uani 1 1 d . . . . .
H25A H 0.251874 0.282377 -0.051784 0.046 Uiso 1 1 calc R . . . .
H25B H 0.265904 0.309366 -0.117227 0.046 Uiso 1 1 calc R . . . .
C34 C 0.87017(14) 0.66693(10) 0.53455(14) 0.0291(5) Uani 1 1 d . . . . .
C19 C 0.04790(15) 0.59301(10) 0.05781(13) 0.0278(5) Uani 1 1 d . . . . .
H19 H 0.029298 0.590330 0.005604 0.033 Uiso 1 1 calc R . . . .
C5B C 1.00394(18) 0.60794(11) 0.80454(15) 0.0383(6) Uani 1 1 d . . . . .
H5BA H 1.034199 0.640619 0.816776 0.046 Uiso 1 1 calc R . . . .
H5BB H 0.947275 0.616270 0.777062 0.046 Uiso 1 1 calc R . . . .
C52 C 0.81884(18) 0.97836(11) 0.43616(17) 0.0386(6) Uani 1 1 d . . . . .
H52A H 0.840159 0.967036 0.402030 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.862016 0.983183 0.485841 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.790708 1.011086 0.418626 0.058 Uiso 1 1 calc GR . . . .
O1D O 0.78592(17) 0.61013(11) 0.28005(19) 0.0822(9) Uani 1 1 d . . . . .
O1A O 0.60942(18) 0.75732(15) 0.17063(15) 0.0897(10) Uani 1 1 d D . . . .
C2T C 0.93980(16) 0.26114(11) 0.53267(17) 0.0385(6) Uani 1 1 d . . . . .
H2TA H 0.903013 0.263202 0.479227 0.046 Uiso 1 1 calc R . . . .
H2TB H 0.915176 0.240311 0.558211 0.046 Uiso 1 1 calc R . . . .
C5T C 1.04216(15) 0.31505(12) 0.62074(16) 0.0390(7) Uani 1 1 d D . . . .
H5TA H 1.045869 0.322784 0.670518 0.047 Uiso 1 1 calc R . . . .
H5TB H 1.071063 0.342022 0.607718 0.047 Uiso 1 1 calc R . . . .
C3T C 1.01758(17) 0.23765(12) 0.54362(18) 0.0437(7) Uani 1 1 d . . . . .
H3TA H 1.031485 0.248003 0.503355 0.052 Uiso 1 1 calc R . . . .
H3TB H 1.016078 0.199468 0.545730 0.052 Uiso 1 1 calc R . . . .
C4T C 1.07657(18) 0.26074(13) 0.61975(18) 0.0504(8) Uani 1 1 d D . . . .
H4TA H 1.078795 0.239293 0.661501 0.061 Uiso 1 1 calc R . . . .
H4TB H 1.130088 0.263428 0.622758 0.061 Uiso 1 1 calc R . . . .
C4B C 1.0297(2) 0.57339(12) 0.75793(16) 0.0430(7) Uani 1 1 d . U . . .
H4BA H 1.085672 0.579324 0.769604 0.052 Uiso 1 1 calc R . . . .
H4BB H 0.996921 0.579197 0.704230 0.052 Uiso 1 1 calc R . . . .
C5C C 0.4461(2) 0.26606(15) 0.38012(19) 0.0637(10) Uani 1 1 d . . . . .
H5CA H 0.404083 0.248408 0.388208 0.076 Uiso 1 1 calc R . . . .
H5CB H 0.493862 0.244182 0.400825 0.076 Uiso 1 1 calc R . . . .
C3D C 0.7952(2) 0.51784(15) 0.27448(19) 0.0636(10) Uani 1 1 d . . . . .
H3DA H 0.745482 0.506798 0.232422 0.076 Uiso 1 1 calc R . . . .
H3DB H 0.834906 0.490139 0.285940 0.076 Uiso 1 1 calc R . . . .
C26 C 0.1581(2) 0.26922(14) -0.1574(2) 0.0621(10) Uani 1 1 d . . . . .
H26A H 0.131597 0.289292 -0.203181 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.120272 0.260563 -0.137896 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.179284 0.237363 -0.167898 0.093 Uiso 1 1 calc GR . . . .
C2B C 1.0206(3) 0.52511(13) 0.85681(19) 0.0611(10) Uani 1 1 d . U . . .
H2BA H 0.975345 0.507473 0.859133 0.073 Uiso 1 1 calc R . . . .
H2BB H 1.069592 0.509445 0.894644 0.073 Uiso 1 1 calc R . . . .
C4D C 0.7822(2) 0.53158(16) 0.3430(2) 0.0668(10) Uani 1 1 d . . . . .
H4DA H 0.739695 0.510296 0.344932 0.080 Uiso 1 1 calc R . . . .
H4DB H 0.830999 0.526361 0.389330 0.080 Uiso 1 1 calc R . . . .
C4C C 0.4194(2) 0.27528(16) 0.2965(2) 0.0669(11) Uani 1 1 d . . . . .
H4CA H 0.361506 0.278949 0.269639 0.080 Uiso 1 1 calc R . . . .
H4CB H 0.436443 0.246717 0.274097 0.080 Uiso 1 1 calc R . . . .
C3A C 0.6631(2) 0.72670(18) 0.2947(2) 0.0681(10) Uani 1 1 d D . . . .
H3AA H 0.673574 0.691989 0.317773 0.082 Uiso 1 1 calc R . . . .
H3AB H 0.699720 0.751692 0.330738 0.082 Uiso 1 1 calc R . . . .
C4E C 0.5131(2) 0.62538(17) 0.0966(2) 0.0721(11) Uani 1 1 d D U . . .
H4EC H 0.477411 0.651042 0.061160 0.086 Uiso 0.322(11) 1 calc R . P A 2
H4ED H 0.564795 0.642144 0.125136 0.086 Uiso 0.322(11) 1 calc R . P A 2
H4EA H 0.538067 0.659897 0.109257 0.086 Uiso 0.678(11) 1 calc R . P A 1
H4EB H 0.473331 0.624742 0.044032 0.086 Uiso 0.678(11) 1 calc R . P A 1
C3B C 1.0171(3) 0.51826(14) 0.7814(2) 0.0708(11) Uani 1 1 d . U . . .
H3BA H 0.965305 0.504298 0.746173 0.085 Uiso 1 1 calc R . . . .
H3BB H 1.058877 0.494476 0.783248 0.085 Uiso 1 1 calc R . . . .
C2A C 0.6736(3) 0.72631(17) 0.2249(2) 0.0694(11) Uani 1 1 d D . . . .
H2AA H 0.725123 0.741388 0.233993 0.083 Uiso 1 1 calc R . . . .
H2AB H 0.671101 0.690522 0.206569 0.083 Uiso 1 1 calc R . . . .
C2C C 0.5027(3) 0.3429(2) 0.3793(3) 0.0993(18) Uani 1 1 d D . . . .
H2CA H 0.558955 0.333085 0.401807 0.119 Uiso 1 1 calc R . . . .
H2CB H 0.498926 0.380737 0.384252 0.119 Uiso 1 1 calc R . . . .
C4A C 0.5801(2) 0.74211(19) 0.2727(2) 0.0704(11) Uani 1 1 d D . . . .
H4AA H 0.577163 0.767119 0.308762 0.085 Uiso 1 1 calc R . . . .
H4AB H 0.547833 0.711523 0.270765 0.085 Uiso 1 1 calc R . . . .
C2D C 0.8255(3) 0.57031(16) 0.2570(3) 0.0735(11) Uani 1 1 d . . . . .
H2DA H 0.883404 0.573161 0.285425 0.088 Uiso 1 1 calc R . . . .
H2DB H 0.811270 0.573231 0.203392 0.088 Uiso 1 1 calc R . . . .
C5A C 0.5510(3) 0.76656(16) 0.1967(2) 0.0652(10) Uani 1 1 d D . . . .
H5AA H 0.500168 0.751065 0.162252 0.078 Uiso 1 1 calc R . . . .
H5AB H 0.543320 0.804150 0.199871 0.078 Uiso 1 1 calc R . . . .
O1E O 0.4798(3) 0.5504(2) 0.1544(3) 0.1393(16) Uani 1 1 d D U . . .
C22E C 0.5213(16) 0.5413(9) 0.1106(13) 0.083(6) Uani 0.322(11) 1 d D U P A 2
H22A H 0.500001 0.508991 0.082590 0.099 Uiso 0.322(11) 1 calc R . P A 2
H22B H 0.576784 0.534280 0.145673 0.099 Uiso 0.322(11) 1 calc R . P A 2
C3C C 0.4617(3) 0.3268(3) 0.2956(3) 0.126(2) Uani 1 1 d D . . . .
H3CA H 0.423402 0.353354 0.265165 0.151 Uiso 1 1 calc R . . . .
H3CB H 0.500860 0.321372 0.275982 0.151 Uiso 1 1 calc R . . . .
C5D C 0.7592(3) 0.58838(19) 0.3319(3) 0.0818(13) Uani 1 1 d . . . . .
H5DA H 0.701366 0.591923 0.311878 0.098 Uiso 1 1 calc R . . . .
H5DB H 0.783950 0.606899 0.379930 0.098 Uiso 1 1 calc R . . . .
C32E C 0.5226(9) 0.5810(4) 0.0553(8) 0.065(4) Uani 0.322(11) 1 d D U P A 2
H32A H 0.573150 0.581642 0.051780 0.078 Uiso 0.322(11) 1 calc R . P A 2
H32B H 0.478123 0.577112 0.005432 0.078 Uiso 0.322(11) 1 calc R . P A 2
C5E C 0.4792(4) 0.6081(3) 0.1500(3) 0.132(3) Uani 1 1 d D U . . .
H5EA H 0.511102 0.622739 0.199938 0.159 Uiso 1 1 calc R . . . .
H5EB H 0.424629 0.620967 0.132111 0.159 Uiso 1 1 calc R . . . .
C21E C 0.5441(5) 0.5332(4) 0.1398(6) 0.075(3) Uani 0.678(11) 1 d D . P A 1
H21A H 0.525562 0.506774 0.100071 0.090 Uiso 0.678(11) 1 calc R . P A 1
H21B H 0.585971 0.517730 0.185100 0.090 Uiso 0.678(11) 1 calc R . P A 1
C31E C 0.5759(4) 0.5800(2) 0.1158(5) 0.075(2) Uani 0.678(11) 1 d D . P A 1
H31A H 0.584176 0.571448 0.071593 0.090 Uiso 0.678(11) 1 calc R . P A 1
H31B H 0.626918 0.590875 0.156217 0.090 Uiso 0.678(11) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.6272(4) 3_666 ?
Cu1 O7 1.9592(16) . ?
Cu1 O2 1.9674(16) . ?
Cu1 O5 1.9662(16) 3_666 ?
Cu1 O1T 2.1578(16) . ?
Cu1 O10 1.9730(16) 3_666 ?
Cu2 O8 1.9639(16) 3_666 ?
Cu2 O9 1.9574(16) . ?
Cu2 O3 1.9758(15) 3_666 ?
Cu2 O4 1.9851(16) . ?
Cu2 O1W 2.1333(17) . ?
O7 C41 1.258(3) . ?
O2 C15 1.271(3) . ?
O8 C41 1.269(3) . ?
O5 C24 1.255(3) . ?
O6 C27 1.364(3) . ?
O6 C51 1.429(3) . ?
O1T C2T 1.442(3) . ?
O1T C5T 1.434(3) . ?
O9 C50 1.262(3) . ?
O3 C15 1.258(3) . ?
O4 C24 1.270(3) . ?
O10 C50 1.263(3) . ?
O1 C1 1.363(3) . ?
O1 C25 1.444(3) . ?
O1W H1WA 0.8667 . ?
O1W H1WB 0.8656 . ?
O1B C5B 1.428(3) . ?
O1B C2B 1.414(4) . ?
C39 C40 1.389(3) . ?
C39 C41 1.494(3) . ?
C39 C38 1.402(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.397(3) . ?
C14 C9 1.400(3) . ?
C13 C12 1.394(3) . ?
C13 C15 1.503(3) . ?
C22 C23 1.382(3) . ?
C22 C21 1.397(3) . ?
C22 C24 1.504(3) . ?
C40 H40 0.9300 . ?
C40 C35 1.393(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(3) . ?
C47 C46 1.387(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.404(3) . ?
C36 C37 1.382(3) . ?
C35 C34 1.440(3) . ?
C44 C43 1.443(3) . ?
C44 C49 1.396(3) . ?
C44 C45 1.402(3) . ?
C48 C49 1.395(3) . ?
C48 C50 1.500(3) . ?
C23 H23 0.9300 . ?
C23 C18 1.406(3) . ?
C43 C42 1.195(3) . ?
C49 H49 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.403(3) . ?
C2 C1 1.396(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.395(3) . ?
C3 C7 1.444(3) . ?
C3 C4 1.393(3) . ?
C29 C30 1.404(3) . ?
C29 C28 1.395(3) . ?
C29 C33 1.431(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.392(3) . ?
C5 C16 1.437(3) . ?
C5 C4 1.404(3) . ?
C5 C6 1.390(3) . ?
C7 C8 1.198(3) . ?
C42 C31 1.438(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(3) . ?
C10 C9 1.401(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.397(3) . ?
C17 C18 1.435(3) . ?
C17 C16 1.199(3) . ?
C18 C19 1.402(3) . ?
C11 H11 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.393(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(3) . ?
C1 C6 1.391(3) . ?
C28 H28 0.9300 . ?
C31 C32 1.408(3) . ?
C46 H46 0.9300 . ?
C33 C34 1.197(4) . ?
O1C C5C 1.420(5) . ?
O1C C2C 1.411(5) . ?
C37 H37 0.9300 . ?
C9 C8 1.447(3) . ?
C32 H32 0.9300 . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.388(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.508(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.516(4) . ?
C19 H19 0.9300 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C4B 1.490(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O1D C2D 1.434(5) . ?
O1D C5D 1.426(5) . ?
O1A C2A 1.433(5) . ?
O1A C5A 1.406(5) . ?
C2T H2TA 0.9700 . ?
C2T H2TB 0.9700 . ?
C2T C3T 1.486(4) . ?
C5T H5TA 0.9700 . ?
C5T H5TB 0.9700 . ?
C5T C4T 1.522(4) . ?
C3T H3TA 0.9700 . ?
C3T H3TB 0.9700 . ?
C3T C4T 1.529(4) . ?
C4T H4TA 0.9700 . ?
C4T H4TB 0.9700 . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B C3B 1.522(4) . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C5C C4C 1.511(5) . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C4D 1.508(5) . ?
C3D C2D 1.541(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.465(5) . ?
C4D H4DA 0.9700 . ?
C4D H4DB 0.9700 . ?
C4D C5D 1.491(6) . ?
C4C H4CA 0.9700 . ?
C4C H4CB 0.9700 . ?
C4C C3C 1.529(6) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C2A 1.468(5) . ?
C3A C4A 1.457(5) . ?
C4E H4EC 0.9700 . ?
C4E H4ED 0.9700 . ?
C4E H4EA 0.9700 . ?
C4E H4EB 0.9700 . ?
C4E C32E 1.441(10) . ?
C4E C5E 1.507(7) . ?
C4E C31E 1.560(7) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C C3C 1.533(7) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.482(5) . ?
C2D H2DA 0.9700 . ?
C2D H2DB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
O1E C22E 1.403(16) . ?
O1E C5E 1.464(7) . ?
O1E C21E 1.413(9) . ?
C22E H22A 0.9700 . ?
C22E H22B 0.9700 . ?
C22E C32E 1.489(12) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C5D H5DA 0.9700 . ?
C5D H5DB 0.9700 . ?
C32E H32A 0.9700 . ?
C32E H32B 0.9700 . ?
C5E H5EA 0.9700 . ?
C5E H5EB 0.9700 . ?
C21E H21A 0.9700 . ?
C21E H21B 0.9700 . ?
C21E C31E 1.492(10) . ?
C31E H31A 0.9700 . ?
C31E H31B 0.9700 . ?

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
O7 Cu1 Cu2 84.82(5) . 3_666 ?
O7 Cu1 O2 90.37(7) . . ?
O7 Cu1 O5 88.47(7) . 3_666 ?
O7 Cu1 O1T 99.09(6) . . ?
O7 Cu1 O10 167.69(7) . 3_666 ?
O2 Cu1 Cu2 83.74(5) . 3_666 ?
O2 Cu1 O1T 90.67(6) . . ?
O2 Cu1 O10 90.91(7) . 3_666 ?
O5 Cu1 Cu2 88.61(5) 3_666 3_666 ?
O5 Cu1 O2 172.33(7) 3_666 . ?
O5 Cu1 O1T 97.00(6) 3_666 . ?
O5 Cu1 O10 88.63(7) 3_666 3_666 ?
O1T Cu1 Cu2 173.22(4) . 3_666 ?
O10 Cu1 Cu2 83.15(5) 3_666 3_666 ?
O10 Cu1 O1T 93.14(6) 3_666 . ?
O8 Cu2 Cu1 83.55(5) 3_666 3_666 ?
O8 Cu2 O3 89.59(7) 3_666 3_666 ?
O8 Cu2 O4 88.22(7) 3_666 . ?
O8 Cu2 O1W 95.39(8) 3_666 . ?
O9 Cu2 Cu1 85.57(5) . 3_666 ?
O9 Cu2 O8 169.07(7) . 3_666 ?
O9 Cu2 O3 90.46(7) . 3_666 ?
O9 Cu2 O4 88.87(7) . . ?
O9 Cu2 O1W 95.43(8) . . ?
O3 Cu2 Cu1 84.84(5) 3_666 3_666 ?
O3 Cu2 O4 164.73(7) 3_666 . ?
O3 Cu2 O1W 97.79(7) 3_666 . ?
O4 Cu2 Cu1 79.91(5) . 3_666 ?
O4 Cu2 O1W 97.45(7) . . ?
O1W Cu2 Cu1 177.17(6) . 3_666 ?
C41 O7 Cu1 121.68(14) . . ?
C15 O2 Cu1 122.89(15) . . ?
C41 O8 Cu2 122.45(15) . 3_666 ?
C24 O5 Cu1 117.70(14) . 3_666 ?
C27 O6 C51 118.25(18) . . ?
C2T O1T Cu1 118.22(14) . . ?
C5T O1T Cu1 125.61(14) . . ?
C5T O1T C2T 110.41(19) . . ?
C50 O9 Cu2 120.95(14) . . ?
C15 O3 Cu2 121.41(14) . 3_666 ?
C24 O4 Cu2 126.54(15) . . ?
C50 O10 Cu1 122.45(15) . 3_666 ?
C1 O1 C25 117.35(19) . . ?
Cu2 O1W H1WA 110.5 . . ?
Cu2 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 103.5 . . ?
C2B O1B C5B 108.0(2) . . ?
C40 C39 C41 119.8(2) . . ?
C40 C39 C38 119.7(2) . . ?
C38 C39 C41 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C9 120.5(2) . . ?
C9 C14 H14 119.8 . . ?
C14 C13 C15 119.6(2) . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 C15 120.6(2) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 C24 119.2(2) . . ?
C21 C22 C24 121.3(2) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C35 120.3(2) . . ?
C35 C40 H40 119.9 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C40 C35 C36 119.5(2) . . ?
C40 C35 C34 119.1(2) . . ?
C36 C35 C34 121.4(2) . . ?
C49 C44 C43 119.9(2) . . ?
C49 C44 C45 119.6(2) . . ?
C45 C44 C43 120.5(2) . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 C50 119.9(2) . . ?
C49 C48 C50 119.8(2) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C18 121.0(2) . . ?
C18 C23 H23 119.5 . . ?
C42 C43 C44 178.3(3) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.8(2) . . ?
C48 C49 H49 120.1 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(2) . . ?
O7 C41 O8 125.9(2) . . ?
O7 C41 C39 117.13(19) . . ?
O8 C41 C39 117.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C11 C12 H12 120.0 . . ?
C2 C3 C7 119.5(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 C7 120.3(2) . . ?
O2 C15 C13 116.6(2) . . ?
O3 C15 O2 125.8(2) . . ?
O3 C15 C13 117.60(19) . . ?
O9 C50 O10 126.5(2) . . ?
O9 C50 C48 116.69(19) . . ?
O10 C50 C48 116.8(2) . . ?
C30 C29 C33 120.1(2) . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 C33 120.4(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.1 . . ?
C4 C5 C16 120.1(2) . . ?
C6 C5 C16 119.8(2) . . ?
C6 C5 C4 120.1(2) . . ?
C8 C7 C3 178.9(3) . . ?
C43 C42 C31 179.2(3) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
O6 C27 C28 115.0(2) . . ?
O6 C27 C32 124.3(2) . . ?
C28 C27 C32 120.7(2) . . ?
C16 C17 C18 173.7(3) . . ?
C23 C18 C17 118.3(2) . . ?
C19 C18 C23 119.1(2) . . ?
C19 C18 C17 122.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C17 C16 C5 178.3(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 120.0 . . ?
O1 C1 C2 124.7(2) . . ?
O1 C1 C6 115.1(2) . . ?
C6 C1 C2 120.2(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
O5 C24 O4 125.9(2) . . ?
O5 C24 C22 117.8(2) . . ?
O4 C24 C22 116.3(2) . . ?
C30 C31 C42 120.0(2) . . ?
C30 C31 C32 120.4(2) . . ?
C32 C31 C42 119.6(2) . . ?
C47 C46 C45 120.2(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C34 C33 C29 177.5(3) . . ?
C2C O1C C5C 103.0(4) . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C14 C9 C10 119.3(2) . . ?
C14 C9 C8 120.4(2) . . ?
C10 C9 C8 120.2(2) . . ?
C27 C32 C31 119.0(2) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C7 C8 C9 177.3(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
O6 C51 H51A 110.4 . . ?
O6 C51 H51B 110.4 . . ?
O6 C51 C52 106.6(2) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
O1 C25 H25A 110.5 . . ?
O1 C25 H25B 110.5 . . ?
O1 C25 C26 106.2(2) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
C33 C34 C35 177.4(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.2 . . ?
O1B C5B H5BA 110.3 . . ?
O1B C5B H5BB 110.3 . . ?
O1B C5B C4B 106.9(2) . . ?
H5BA C5B H5BB 108.6 . . ?
C4B C5B H5BA 110.3 . . ?
C4B C5B H5BB 110.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C5D O1D C2D 109.9(3) . . ?
C5A O1A C2A 109.9(3) . . ?
O1T C2T H2TA 110.7 . . ?
O1T C2T H2TB 110.7 . . ?
O1T C2T C3T 105.0(2) . . ?
H2TA C2T H2TB 108.8 . . ?
C3T C2T H2TA 110.7 . . ?
C3T C2T H2TB 110.7 . . ?
O1T C5T H5TA 110.6 . . ?
O1T C5T H5TB 110.6 . . ?
O1T C5T C4T 105.8(2) . . ?
H5TA C5T H5TB 108.7 . . ?
C4T C5T H5TA 110.6 . . ?
C4T C5T H5TB 110.6 . . ?
C2T C3T H3TA 111.2 . . ?
C2T C3T H3TB 111.2 . . ?
C2T C3T C4T 102.7(2) . . ?
H3TA C3T H3TB 109.1 . . ?
C4T C3T H3TA 111.2 . . ?
C4T C3T H3TB 111.2 . . ?
C5T C4T C3T 103.6(2) . . ?
C5T C4T H4TA 111.0 . . ?
C5T C4T H4TB 111.0 . . ?
C3T C4T H4TA 111.0 . . ?
C3T C4T H4TB 111.0 . . ?
H4TA C4T H4TB 109.0 . . ?
C5B C4B H4BA 111.2 . . ?
C5B C4B H4BB 111.2 . . ?
C5B C4B C3B 102.7(2) . . ?
H4BA C4B H4BB 109.1 . . ?
C3B C4B H4BA 111.2 . . ?
C3B C4B H4BB 111.2 . . ?
O1C C5C H5CA 110.3 . . ?
O1C C5C H5CB 110.3 . . ?
O1C C5C C4C 107.2(3) . . ?
H5CA C5C H5CB 108.5 . . ?
C4C C5C H5CA 110.3 . . ?
C4C C5C H5CB 110.3 . . ?
H3DA C3D H3DB 109.2 . . ?
C4D C3D H3DA 111.3 . . ?
C4D C3D H3DB 111.3 . . ?
C4D C3D C2D 102.5(3) . . ?
C2D C3D H3DA 111.3 . . ?
C2D C3D H3DB 111.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1B C2B H2BA 109.7 . . ?
O1B C2B H2BB 109.7 . . ?
O1B C2B C3B 109.6(3) . . ?
H2BA C2B H2BB 108.2 . . ?
C3B C2B H2BA 109.7 . . ?
C3B C2B H2BB 109.7 . . ?
C3D C4D H4DA 111.0 . . ?
C3D C4D H4DB 111.0 . . ?
H4DA C4D H4DB 109.0 . . ?
C5D C4D C3D 103.9(3) . . ?
C5D C4D H4DA 111.0 . . ?
C5D C4D H4DB 111.0 . . ?
C5C C4C H4CA 111.2 . . ?
C5C C4C H4CB 111.2 . . ?
C5C C4C C3C 102.7(3) . . ?
H4CA C4C H4CB 109.1 . . ?
C3C C4C H4CA 111.2 . . ?
C3C C4C H4CB 111.2 . . ?
H3AA C3A H3AB 108.7 . . ?
C2A C3A H3AA 110.5 . . ?
C2A C3A H3AB 110.5 . . ?
C4A C3A H3AA 110.5 . . ?
C4A C3A H3AB 110.5 . . ?
C4A C3A C2A 106.3(3) . . ?
H4EC C4E H4ED 108.1 . . ?
H4EA C4E H4EB 110.0 . . ?
C32E C4E H4EC 109.5 . . ?
C32E C4E H4ED 109.5 . . ?
C32E C4E C5E 110.9(6) . . ?
C5E C4E H4EC 109.5 . . ?
C5E C4E H4ED 109.5 . . ?
C5E C4E H4EA 112.5 . . ?
C5E C4E H4EB 112.5 . . ?
C5E C4E C31E 96.5(4) . . ?
C31E C4E H4EA 112.5 . . ?
C31E C4E H4EB 112.5 . . ?
C4B C3B H3BA 110.8 . . ?
C4B C3B H3BB 110.8 . . ?
C2B C3B C4B 104.7(3) . . ?
C2B C3B H3BA 110.8 . . ?
C2B C3B H3BB 110.8 . . ?
H3BA C3B H3BB 108.9 . . ?
O1A C2A C3A 106.5(3) . . ?
O1A C2A H2AA 110.4 . . ?
O1A C2A H2AB 110.4 . . ?
C3A C2A H2AA 110.4 . . ?
C3A C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?
O1C C2C H2CA 110.3 . . ?
O1C C2C H2CB 110.3 . . ?
O1C C2C C3C 107.1(3) . . ?
H2CA C2C H2CB 108.5 . . ?
C3C C2C H2CA 110.3 . . ?
C3C C2C H2CB 110.3 . . ?
C3A C4A H4AA 110.5 . . ?
C3A C4A H4AB 110.5 . . ?
C3A C4A C5A 106.2(3) . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A H4AA 110.5 . . ?
C5A C4A H4AB 110.5 . . ?
O1D C2D C3D 104.5(3) . . ?
O1D C2D H2DA 110.9 . . ?
O1D C2D H2DB 110.9 . . ?
C3D C2D H2DA 110.9 . . ?
C3D C2D H2DB 110.9 . . ?
H2DA C2D H2DB 108.9 . . ?
O1A C5A C4A 107.5(3) . . ?
O1A C5A H5AA 110.2 . . ?
O1A C5A H5AB 110.2 . . ?
C4A C5A H5AA 110.2 . . ?
C4A C5A H5AB 110.2 . . ?
H5AA C5A H5AB 108.5 . . ?
C22E O1E C5E 96.9(9) . . ?
C21E O1E C5E 106.4(6) . . ?
O1E C22E H22A 106.9 . . ?
O1E C22E H22B 106.9 . . ?
O1E C22E C32E 121.7(15) . . ?
H22A C22E H22B 106.7 . . ?
C32E C22E H22A 106.9 . . ?
C32E C22E H22B 106.9 . . ?
C4C C3C C2C 103.3(3) . . ?
C4C C3C H3CA 111.1 . . ?
C4C C3C H3CB 111.1 . . ?
C2C C3C H3CA 111.1 . . ?
C2C C3C H3CB 111.1 . . ?
H3CA C3C H3CB 109.1 . . ?
O1D C5D C4D 108.1(4) . . ?
O1D C5D H5DA 110.1 . . ?
O1D C5D H5DB 110.1 . . ?
C4D C5D H5DA 110.1 . . ?
C4D C5D H5DB 110.1 . . ?
H5DA C5D H5DB 108.4 . . ?
C4E C32E C22E 94.2(12) . . ?
C4E C32E H32A 112.9 . . ?
C4E C32E H32B 112.9 . . ?
C22E C32E H32A 112.9 . . ?
C22E C32E H32B 112.9 . . ?
H32A C32E H32B 110.3 . . ?
C4E C5E H5EA 109.7 . . ?
C4E C5E H5EB 109.7 . . ?
O1E C5E C4E 109.7(4) . . ?
O1E C5E H5EA 109.7 . . ?
O1E C5E H5EB 109.7 . . ?
H5EA C5E H5EB 108.2 . . ?
O1E C21E H21A 110.2 . . ?
O1E C21E H21B 110.2 . . ?
O1E C21E C31E 107.7(7) . . ?
H21A C21E H21B 108.5 . . ?
C31E C21E H21A 110.2 . . ?
C31E C21E H21B 110.2 . . ?
C4E C31E H31A 110.1 . . ?
C4E C31E H31B 110.1 . . ?
C21E C31E C4E 107.9(5) . . ?
C21E C31E H31A 110.1 . . ?
C21E C31E H31B 110.1 . . ?
H31A C31E H31B 108.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.491
_oxdiff_exptl_absorpt_empirical_full_min 0.630
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# 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_gac281a_sq
_database_code_depnum_ccdc_archive 'CCDC 1840860'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6

# start Validation Reply Form
_vrf_PLAT201_gac281a_sq          
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: There was heavy disorder in some of the 
coordinated solvents and aromatic rings of the ligand,
and in the most severe cases the atoms were refined isotropically
;

# end Validation Reply Form 


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H32 O12 Rh2, C54.67 H27 N O12 Rh2'
_chemical_formula_sum            'C108.67 H59 N O24 Rh4'
_chemical_formula_weight         2174.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Rh4 C100 H50 N4 O30'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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                   17.9146(2)
_cell_length_b                   18.0902(3)
_cell_length_c                   27.6891(3)
_cell_angle_alpha                77.3450(10)
_cell_angle_beta                 83.1250(10)
_cell_angle_gamma                61.9470(10)
_cell_volume                     7725.36(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    77351
_cell_measurement_temperature    92
_cell_measurement_theta_max      30.2100
_cell_measurement_theta_min      1.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2180
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            181555
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      92
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  93.00   0.50    8.00    --    4.00  45.00   0.00  356
  2  ω   -113.00  65.00   0.50    8.00    --  -23.60  45.00  -8.94  356
  3  ω   -113.00  65.00   0.50    8.00    --  -23.60  45.00 179.27  356
  4  ω   -113.00  65.00   0.50    8.00    --  -23.60  45.00 120.00  356
  5  ω   -113.00  65.00   0.50    8.00    --  -23.60  45.00 120.00  356
  6  ω    -96.00 -51.00   0.50    8.00    --  -23.60  45.00 120.00   90
  7  ω    -53.00  65.00   0.50    8.00    --  -23.60  45.00  30.00  236
  8  ω     21.00  65.00   0.50    8.00    --  -23.60  45.00  90.00   88
  9  ω    -66.00  60.00   0.50    8.00    --  -23.60  45.00  60.00  252
 10  ω      1.00  64.00   0.50    8.00    --  -23.60  45.00 -18.81  126
 11  ω   -113.00  64.00   0.50    8.00    --  -23.60  45.00 150.00  354
 12  ω   -113.00 -88.00   0.50    8.00    --  -23.60  45.00 173.55   50
 13  ω   -101.00 -75.00   0.50    8.00    --  -23.60  45.00 -18.81   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0186593000
_diffrn_orient_matrix_UB_12      0.0223691000
_diffrn_orient_matrix_UB_13      0.0077034000
_diffrn_orient_matrix_UB_21      -0.0103066000
_diffrn_orient_matrix_UB_22      -0.0122733000
_diffrn_orient_matrix_UB_23      0.0249977000
_diffrn_orient_matrix_UB_31      0.0394866000
_diffrn_orient_matrix_UB_32      -0.0373294000
_diffrn_orient_matrix_UB_33      0.0023065000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25263
_reflns_number_total             31268
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         31268
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+18.9591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          SQUEEZE
_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. Restrained distances
 C103-C104
 1.52 with sigma of 0.02
 C13-C12B
 1.38 with sigma of 0.02
 C12A-C13
 1.38 with sigma of 0.02
 C12B-C11B
 1.4 with sigma of 0.02
 C11A-C12A
 1.4 with sigma of 0.02
 C11B-C10B
 1.38 with sigma of 0.02
 C10A-C11A
 1.38 with sigma of 0.02
 C9-C10B
 1.38 with sigma of 0.02
 C9-C10A
 1.38 with sigma of 0.02
 C27B-O20A
 1.36 with sigma of 0.02
 C51B-O20B
 1.42 with sigma of 0.02
 O20A-C51A
 1.42 with sigma of 0.02
 C52B-C51B
 1.52 with sigma of 0.02
 C51A-C52A
 1.52 with sigma of 0.02
 O20B-C27B
 1.36 with sigma of 0.02
 O20A-C27A
 1.36 with sigma of 0.02
 C27A-C28B
 1.38 with sigma of 0.02
 C27A-C32B
 1.38 with sigma of 0.02
 C27B-C32B
 1.38 with sigma of 0.02
 C32B-C27B
 1.38 with sigma of 0.02
 C27B-C28B
 1.38 with sigma of 0.02
 C27A-C28A
 1.38 with sigma of 0.02
 C27A-C32A
 1.38 with sigma of 0.02
 C32B-C31
 1.38 with sigma of 0.02
 C32A-C31
 1.38 with sigma of 0.02
 C28B-C29
 1.38 with sigma of 0.02
 C28A-C29
 1.38 with sigma of 0.02
 C78B-C79
 1.38 with sigma of 0.02
 O13A-C103
 1.42 with sigma of 0.02
 O13B-C103
 1.42 with sigma of 0.02
 C82A-C81
 1.38 with sigma of 0.02
 C82B-C81
 1.38 with sigma of 0.02
 C77A-C82A
 1.38 with sigma of 0.02
 C77B-C82B
 1.38 with sigma of 0.02
 C77A-C78A
 1.38 with sigma of 0.02
 C78B-C77B
 1.38 with sigma of 0.02
 C77A-O13A
 1.36 with sigma of 0.02
 O13B-C77B
 1.36 with sigma of 0.02
 O13B-C104
 2.36 with sigma of 0.04
 O20B-C52B = O13B-C104
 2.35 with sigma of 0.04
3. Rigid bond restraints
 C51A, C52A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51B, C52B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C51A \\sim C52A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C52B \\sim C51B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C12A) = Uanis(C12B)
Uanis(C11B) = Uanis(C11A)
Uanis(C10A) = Uanis(C10B)
Uanis(C28A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
Uanis(C32A) = Uanis(C32B)
Uanis(O20A) = Uanis(O20B)
Uanis(C51A) = Uanis(C51B)
Uanis(C52A) = Uanis(C52B)
5. Others
 Sof(C12B)=Sof(H12B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(1)
 Sof(O20B)=Sof(C32B)=Sof(H32B)=Sof(C28B)=Sof(H28B)=Sof(C27B)=Sof(C51B)=
 Sof(H51A)=Sof(H51B)=Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(2)
 Sof(O20A)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C32A)=Sof(H32A)=FVAR(2)
 Sof(O13B)=1-FVAR(3)
 Sof(O13A)=FVAR(3)
 Sof(C82B)=Sof(H82B)=Sof(C77B)=Sof(C78B)=Sof(H78B)=1-FVAR(4)
 Sof(C82A)=Sof(H82A)=Sof(C77A)=Sof(C78A)=Sof(H78A)=FVAR(4)
 Fixed Sof: C103(0.33333) C104(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C101(H10C,H10D), C51B(H51A,H51B), C51A(H51C,H51D)
6.b Aromatic/amide H refined with riding coordinates:
 C97(H97), C40(H40), C36(H36), C75(H75), C38(H38), C37(H37), C45(H45),
 C99(H99), C58(H58), C21(H21), C23(H23), C90(H90), C88(H88), C73(H73), C86(H86),
  C95(H95), C66(H66), C14(H14), C96(H96), C71(H71), C56(H56), C6(H6), C30(H30),
 C72(H72), C20(H20), C87(H87), C2(H2), C54(H54), C47(H47), C32B(H32B),
 C28B(H28B), C19(H19), C64(H64), C4(H4), C49(H49), C12B(H12B), C62(H62),
 C48(H48), C63(H63), C80(H80), C82B(H82B), C10B(H10B), C11B(H11B), C10A(H10A),
 C11A(H11A), C12A(H12A), C28A(H28A), C32A(H32A), C78B(H78B), C82A(H82A),
 C78A(H78A)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C102(H10E,H10F,H10G), C52B(H52A,H52B,H52C), C52A(H52D,
 H52E,H52F)
;
_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
Rh2 Rh 0.69399(2) 0.52397(2) 0.58467(2) 0.02452(8) Uani 1 1 d . . . . .
Rh1 Rh 0.20272(2) 0.46299(2) 0.37563(2) 0.02444(8) Uani 1 1 d . . . . .
Rh3 Rh 0.78179(2) 0.43371(2) 1.00199(2) 0.02685(8) Uani 1 1 d . . . . .
Rh4 Rh 1.14589(2) -0.28302(2) 0.99336(2) 0.02796(8) Uani 1 1 d . . . . .
O6 O 0.25043(16) 0.45427(16) 0.48154(9) 0.0260(5) Uani 1 1 d . . . . .
O7 O 0.15038(16) 0.44698(16) 0.44331(9) 0.0273(5) Uani 1 1 d . . . . .
O12 O 0.81758(17) 0.44563(16) 0.92983(10) 0.0312(6) Uani 1 1 d . . . . .
O10 O 1.25026(18) -0.41335(16) 0.92502(10) 0.0318(6) Uani 1 1 d . . . . .
O5 O 0.86820(16) 0.40770(16) 0.63262(9) 0.0281(6) Uani 1 1 d . . . . .
O11 O 0.89428(17) 0.30386(16) 0.93513(10) 0.0303(6) Uani 1 1 d . . . . .
O18 O 0.64483(17) 0.50166(18) 0.65286(9) 0.0300(6) Uani 1 1 d . . . . .
O14 O 0.67751(17) 0.43175(17) 0.98289(11) 0.0351(6) Uani 1 1 d . . . . .
O19 O 0.73991(17) 0.51828(18) 0.69022(10) 0.0322(6) Uani 1 1 d . . . . .
O15 O 0.74770(17) 0.29107(17) 0.98155(10) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.27827(17) 0.33594(17) 0.38573(10) 0.0315(6) Uani 1 1 d . . . . .
O16 O 1.10972(18) -0.42654(16) 0.97800(10) 0.0338(6) Uani 1 1 d . . . . .
O9 O 1.18956(18) -0.27117(16) 0.92234(10) 0.0327(6) Uani 1 1 d . . . . .
O4 O 0.77178(17) 0.39782(16) 0.59180(10) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.37938(16) 0.34755(17) 0.42102(10) 0.0289(6) Uani 1 1 d . . . . .
O17 O 1.04416(17) -0.28341(16) 0.96820(10) 0.0330(6) Uani 1 1 d . . . . .
O1 O 0.9596(2) -0.22465(19) 0.50763(14) 0.0549(9) Uani 1 1 d . . . . .
O8 O 1.2996(2) 0.12303(18) 0.61059(12) 0.0564(10) Uani 1 1 d . . . . .
C41 C 0.1854(2) 0.4439(2) 0.48077(13) 0.0244(7) Uani 1 1 d . . . . .
C98 C 0.9722(3) -0.3517(3) 0.94670(14) 0.0344(9) Uani 1 1 d . . . . .
C97 C 0.9732(3) -0.4273(3) 0.94259(15) 0.0389(10) Uani 1 1 d . . . . .
H97 H 1.021792 -0.480068 0.952163 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1764(2) 0.4262(2) 0.57301(13) 0.0255(7) Uani 1 1 d . . . . .
H40 H 0.222667 0.438435 0.571994 0.031 Uiso 1 1 calc R . . . .
C39 C 0.1460(2) 0.4258(2) 0.52973(14) 0.0257(7) Uani 1 1 d . . . . .
C76 C 0.8669(2) 0.3797(2) 0.91218(14) 0.0281(8) Uani 1 1 d . . . . .
C89 C 0.6040(3) 0.3674(3) 0.95971(14) 0.0352(9) Uani 1 1 d . . . . .
C36 C 0.0701(3) 0.3927(3) 0.61914(15) 0.0343(9) Uani 1 1 d . . . . .
H36 H 0.043222 0.382718 0.649809 0.041 Uiso 1 1 calc R . . . .
C75 C 0.9566(3) 0.3288(3) 0.83836(15) 0.0326(8) Uani 1 1 d . . . . .
H75 H 0.978340 0.271970 0.856346 0.039 Uiso 1 1 calc R . . . .
C38 C 0.0779(2) 0.4073(3) 0.53090(14) 0.0316(8) Uani 1 1 d . . . . .
H38 H 0.057815 0.405898 0.501047 0.038 Uiso 1 1 calc R . . . .
C67 C 1.2299(3) -0.3372(2) 0.90308(15) 0.0322(8) Uani 1 1 d . . . . .
C35 C 0.1392(2) 0.4087(2) 0.61818(14) 0.0291(8) Uani 1 1 d . . . . .
C74 C 0.8969(3) 0.3949(2) 0.86010(14) 0.0307(8) Uani 1 1 d . . . . .
C100 C 1.0478(3) -0.3536(2) 0.96604(13) 0.0288(8) Uani 1 1 d . . . . .
C37 C 0.0405(3) 0.3912(3) 0.57555(15) 0.0366(9) Uani 1 1 d . . . . .
H37 H -0.005865 0.379093 0.576528 0.044 Uiso 1 1 calc R . . . .
C70 C 0.9852(3) 0.3448(3) 0.79027(16) 0.0366(9) Uani 1 1 d . . . . .
C22 C 0.9000(3) 0.2737(2) 0.61582(15) 0.0336(9) Uani 1 1 d . . . . .
C45 C 0.5791(3) 0.4556(3) 0.74267(14) 0.0326(8) Uani 1 1 d . . . . .
H45 H 0.551130 0.463447 0.713509 0.039 Uiso 1 1 calc R . . . .
C34 C 0.1738(3) 0.4044(3) 0.66384(15) 0.0334(9) Uani 1 1 d . . . . .
C99 C 0.9010(3) -0.2751(3) 0.93311(17) 0.0395(10) Uani 1 1 d . . . . .
H99 H 0.899627 -0.223470 0.936763 0.047 Uiso 1 1 calc R . . . .
C24 C 0.8426(3) 0.3661(2) 0.61401(14) 0.0308(8) Uani 1 1 d . . . . .
C58 C 1.2037(3) 0.1751(3) 0.67858(16) 0.0428(11) Uani 1 1 d . . . . .
H58 H 1.194651 0.231979 0.666668 0.051 Uiso 1 1 calc R . . . .
C21 C 0.9776(3) 0.2351(3) 0.63867(18) 0.0414(10) Uani 1 1 d . . . . .
H21 H 0.992940 0.266672 0.655203 0.050 Uiso 1 1 calc R . . . .
C91 C 0.6822(3) 0.3629(2) 0.97638(13) 0.0303(8) Uani 1 1 d . . . . .
C15 C 0.3495(2) 0.3059(2) 0.40586(15) 0.0314(8) Uani 1 1 d . . . . .
C23 C 0.8777(3) 0.2272(3) 0.59254(17) 0.0386(10) Uani 1 1 d . . . . .
H23 H 0.824328 0.253402 0.577225 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2053(3) 0.3952(3) 0.70134(15) 0.0365(9) Uani 1 1 d . . . . .
C90 C 0.6036(3) 0.2965(3) 0.94965(17) 0.0413(10) Uani 1 1 d . . . . .
H90 H 0.653280 0.243279 0.954188 0.050 Uiso 1 1 calc R . . . .
C69 C 1.0498(3) 0.2769(3) 0.76734(15) 0.0387(10) Uani 1 1 d . . . . .
C88 C 0.5310(3) 0.4453(3) 0.95294(18) 0.0478(11) Uani 1 1 d . . . . .
H88 H 0.531599 0.495008 0.958539 0.057 Uiso 1 1 calc R . . . .
C73 C 0.8633(3) 0.4777(3) 0.83296(15) 0.0401(10) Uani 1 1 d . . . . .
H73 H 0.820974 0.523361 0.847506 0.048 Uiso 1 1 calc R . . . .
C94 C 0.8314(3) -0.2729(3) 0.91417(18) 0.0464(11) Uani 1 1 d . . . . .
O20B O 0.2440(14) 0.2676(18) 0.8742(6) 0.067(2) Uani 0.219(9) 1 d D . P A 2
C1 C 0.9087(3) -0.1404(3) 0.5075(2) 0.0520(12) Uani 1 1 d . . . . .
C13 C 0.4033(3) 0.2117(3) 0.4118(2) 0.0467(11) Uani 1 1 d D . . . .
C50 C 0.6795(3) 0.5003(3) 0.68979(14) 0.0319(8) Uani 1 1 d . . . . .
C68 C 1.1026(3) 0.2227(3) 0.74700(16) 0.0420(10) Uani 1 1 d . . . . .
C86 C 0.4567(3) 0.3799(3) 0.92785(16) 0.0457(11) Uani 1 1 d . . . . .
H86 H 0.406050 0.383952 0.917473 0.055 Uiso 1 1 calc R . . . .
C95 C 0.8329(3) -0.3486(3) 0.91005(18) 0.0480(11) Uani 1 1 d . . . . .
H95 H 0.785553 -0.347850 0.897284 0.058 Uiso 1 1 calc R . . . .
C66 C 1.2423(3) -0.2439(3) 0.82504(18) 0.0473(12) Uani 1 1 d . . . . .
H66 H 1.217358 -0.197302 0.842049 0.057 Uiso 1 1 calc R . . . .
C46 C 0.6478(3) 0.4731(3) 0.73920(15) 0.0395(10) Uani 1 1 d . . . . .
C65 C 1.2560(3) -0.3249(3) 0.85017(16) 0.0436(11) Uani 1 1 d . . . . .
C85 C 0.5296(3) 0.3029(3) 0.93264(18) 0.0483(11) Uani 1 1 d . . . . .
C14 C 0.4845(3) 0.1742(3) 0.42910(17) 0.0408(10) Uani 1 1 d . . . . .
H14 H 0.505709 0.208088 0.438531 0.049 Uiso 1 1 calc R . . . .
C96 C 0.9043(3) -0.4261(3) 0.92476(17) 0.0481(12) Uani 1 1 d . . . . .
H96 H 0.905153 -0.478086 0.922399 0.058 Uiso 1 1 calc R . . . .
C57 C 1.1628(3) 0.1554(3) 0.72198(16) 0.0418(10) Uani 1 1 d . . . . .
C44 C 0.5514(3) 0.4268(3) 0.78831(16) 0.0422(10) Uani 1 1 d . . . . .
C43 C 0.4815(3) 0.4083(3) 0.79170(14) 0.0382(10) Uani 1 1 d . . . . .
C71 C 0.9523(3) 0.4277(3) 0.76354(17) 0.0489(12) Uani 1 1 d . . . . .
H71 H 0.971676 0.438669 0.730597 0.059 Uiso 1 1 calc R . . . .
C25 C 1.0398(3) -0.2628(3) 0.52998(19) 0.0443(11) Uani 1 1 d . . . . .
H25A H 1.032742 -0.259569 0.565589 0.053 Uiso 1 1 calc R . . . .
H25B H 1.073074 -0.232910 0.513862 0.053 Uiso 1 1 calc R . . . .
C26 C 1.0844(3) -0.3544(3) 0.52353(19) 0.0466(11) Uani 1 1 d . . . . .
H26A H 1.088944 -0.356734 0.488217 0.070 Uiso 1 1 calc GR . . . .
H26B H 1.052068 -0.383860 0.540834 0.070 Uiso 1 1 calc GR . . . .
H26C H 1.141109 -0.382219 0.537351 0.070 Uiso 1 1 calc GR . . . .
C42 C 0.4231(3) 0.3933(3) 0.79357(15) 0.0364(9) Uani 1 1 d . . . . .
C56 C 1.1772(3) 0.0719(3) 0.73996(17) 0.0510(13) Uani 1 1 d . . . . .
H56 H 1.149751 0.058865 0.769694 0.061 Uiso 1 1 calc R . . . .
C53 C 1.2572(3) 0.1111(3) 0.65316(17) 0.0464(12) Uani 1 1 d . . . . .
C6 C 0.9320(3) -0.0900(3) 0.5273(2) 0.0536(13) Uani 1 1 d . . . . .
H6 H 0.985573 -0.114006 0.542099 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3511(3) 0.3791(3) 0.79297(15) 0.0382(9) Uani 1 1 d D . . . .
C30 C 0.3130(3) 0.3959(3) 0.74786(15) 0.0358(9) Uani 1 1 d . . . . .
H30 H 0.334929 0.416349 0.717896 0.043 Uiso 1 1 calc R . . . .
C72 C 0.8913(4) 0.4940(3) 0.78481(17) 0.0538(13) Uani 1 1 d . . . . .
H72 H 0.868584 0.550620 0.766520 0.065 Uiso 1 1 calc R . . . .
C17 C 0.9123(4) 0.0914(3) 0.5672(2) 0.0554(13) Uani 1 1 d . . . . .
C29 C 0.2427(3) 0.3824(3) 0.74733(15) 0.0388(10) Uani 1 1 d D . . . .
C20 C 1.0324(3) 0.1507(3) 0.6373(2) 0.0536(13) Uani 1 1 d . . . . .
H20 H 1.085270 0.124498 0.653216 0.064 Uiso 1 1 calc R . . . .
C18 C 0.9337(3) 0.1413(3) 0.59139(19) 0.0475(11) Uani 1 1 d . . . . .
C101 C 1.2802(3) 0.2089(3) 0.58773(18) 0.0490(13) Uani 1 1 d . . . . .
H10C H 1.295205 0.235983 0.609813 0.059 Uiso 1 1 calc R . . . .
H10D H 1.219008 0.242668 0.580890 0.059 Uiso 1 1 calc R . . . .
C87 C 0.4572(3) 0.4501(4) 0.9380(2) 0.0555(13) Uani 1 1 d . . . . .
H87 H 0.406786 0.502672 0.934752 0.067 Uiso 1 1 calc R . . . .
C55 C 1.2314(3) 0.0078(3) 0.71458(18) 0.0552(14) Uani 1 1 d . . . . .
C2 C 0.8300(3) -0.1055(3) 0.4863(2) 0.0575(14) Uani 1 1 d . . . . .
H2 H 0.814895 -0.140088 0.472435 0.069 Uiso 1 1 calc R . . . .
C54 C 1.2713(3) 0.0271(3) 0.67060(19) 0.0549(14) Uani 1 1 d . . . . .
H54 H 1.307711 -0.016556 0.652730 0.066 Uiso 1 1 calc R . . . .
C16 C 0.8971(3) 0.0483(3) 0.5474(2) 0.0570(14) Uani 1 1 d . . . . .
C5 C 0.8753(4) -0.0033(3) 0.5253(2) 0.0553(13) Uani 1 1 d . . . . .
C61 C 1.2647(4) -0.2312(3) 0.7755(2) 0.0635(16) Uani 1 1 d . . . . .
C59 C 1.2442(4) -0.0781(3) 0.7328(2) 0.0611(16) Uani 1 1 d . . . . .
C7 C 0.6902(4) 0.0164(3) 0.4649(2) 0.0649(16) Uani 1 1 d . . . . .
C47 C 0.6912(4) 0.4572(5) 0.78191(19) 0.0695(18) Uani 1 1 d . . . . .
H47 H 0.739669 0.466363 0.779633 0.083 Uiso 1 1 calc R . . . .
C32B C 0.3345(18) 0.3263(19) 0.8318(9) 0.042(2) Uani 0.219(9) 1 d D . P A 2
H32B H 0.369340 0.302745 0.860008 0.051 Uiso 0.219(9) 1 calc R . P A 2
C3 C 0.7736(4) -0.0203(3) 0.4852(2) 0.0624(15) Uani 1 1 d . . . . .
C60 C 1.2532(4) -0.1480(3) 0.7510(2) 0.0678(18) Uani 1 1 d . . . . .
C28B C 0.226(2) 0.331(2) 0.7875(8) 0.042(2) Uani 0.219(9) 1 d D . P A 2
H28B H 0.184731 0.313170 0.785085 0.050 Uiso 0.219(9) 1 calc R . P A 2
C84 C 0.5314(4) 0.2318(4) 0.9174(3) 0.0664(16) Uani 1 1 d . . . . .
C8 C 0.6208(4) 0.0489(3) 0.4504(2) 0.0680(17) Uani 1 1 d . . . . .
C93 C 0.7569(3) -0.1918(4) 0.8996(2) 0.0580(14) Uani 1 1 d . . . . .
C19 C 1.0124(3) 0.1040(3) 0.6135(2) 0.0519(12) Uani 1 1 d . . . . .
H19 H 1.051745 0.046474 0.612002 0.062 Uiso 1 1 calc R . . . .
C64 C 1.2919(4) -0.3927(3) 0.82453(19) 0.0666(18) Uani 1 1 d . . . . .
H64 H 1.302400 -0.448310 0.841455 0.080 Uiso 1 1 calc R . . . .
C4 C 0.7963(4) 0.0317(3) 0.5042(2) 0.0616(15) Uani 1 1 d . . . . .
H4 H 0.758192 0.090489 0.502692 0.074 Uiso 1 1 calc R . . . .
C102 C 1.3314(4) 0.2052(3) 0.5399(2) 0.0683(18) Uani 1 1 d . . . . .
H10E H 1.321932 0.171392 0.520395 0.102 Uiso 1 1 calc GR . . . .
H10F H 1.391642 0.178795 0.547393 0.102 Uiso 1 1 calc GR . . . .
H10G H 1.313854 0.263146 0.520953 0.102 Uiso 1 1 calc GR . . . .
C92 C 0.6960(4) -0.1263(4) 0.8885(2) 0.0658(16) Uani 1 1 d . . . . .
C27B C 0.2690(17) 0.3060(19) 0.8313(8) 0.047(2) Uani 0.219(9) 1 d D . P A 2
C49 C 0.5941(4) 0.4139(5) 0.83034(18) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.575266 0.394770 0.861887 0.097 Uiso 1 1 calc R . . . .
C12B C 0.3762(9) 0.1631(7) 0.3916(6) 0.062(4) Uani 0.637(16) 1 d D . P B 2
H12B H 0.321741 0.189154 0.377628 0.074 Uiso 0.637(16) 1 calc R . P B 2
C9 C 0.5354(4) 0.0869(3) 0.4328(3) 0.0690(18) Uani 1 1 d D . . . .
C51B C 0.1649(17) 0.264(2) 0.8762(8) 0.065(3) Uani 0.219(9) 1 d D U P A 2
H51A H 0.167834 0.226590 0.854189 0.078 Uiso 0.219(9) 1 calc R . P A 2
H51B H 0.118486 0.321956 0.865096 0.078 Uiso 0.219(9) 1 calc R . P A 2
C81 C 0.6225(4) -0.0448(4) 0.8763(3) 0.079(2) Uani 1 1 d D . . . .
C83 C 0.5356(4) 0.1741(4) 0.9019(3) 0.082(2) Uani 1 1 d . . . . .
C62 C 1.2996(5) -0.3002(4) 0.7503(2) 0.093(3) Uani 1 1 d . . . . .
H62 H 1.314306 -0.291407 0.716129 0.112 Uiso 1 1 calc R . . . .
C48 C 0.6646(5) 0.4287(6) 0.8266(2) 0.095(3) Uani 1 1 d . . . . .
H48 H 0.694056 0.418777 0.855612 0.114 Uiso 1 1 calc R . . . .
C63 C 1.3124(6) -0.3793(4) 0.7743(2) 0.095(3) Uani 1 1 d . . . . .
H63 H 1.335307 -0.425319 0.756788 0.115 Uiso 1 1 calc R . . . .
C80 C 0.6146(4) 0.0239(4) 0.8944(3) 0.0723(18) Uani 1 1 d . . . . .
H80 H 0.657311 0.017636 0.914556 0.087 Uiso 1 1 calc R . . . .
C52B C 0.148(2) 0.230(3) 0.9295(8) 0.083(3) Uani 0.219(9) 1 d D U P A 2
H52A H 0.097806 0.221265 0.931023 0.124 Uiso 0.219(9) 1 calc GR . P A 2
H52B H 0.139111 0.270621 0.950446 0.124 Uiso 0.219(9) 1 calc GR . P A 2
H52C H 0.197061 0.175268 0.941315 0.124 Uiso 0.219(9) 1 calc GR . P A 2
C79 C 0.5437(5) 0.1025(4) 0.8828(3) 0.091(2) Uani 1 1 d D . . . .
C82B C 0.5685(8) -0.0364(7) 0.8391(5) 0.072(3) Uiso 0.60(2) 1 d D . P C 2
H82B H 0.579687 -0.082632 0.823639 0.086 Uiso 0.60(2) 1 calc R . P C 2
C10B C 0.5109(8) 0.0395(7) 0.4095(6) 0.076(4) Uani 0.637(16) 1 d D . P B 2
H10B H 0.549922 -0.017089 0.405718 0.091 Uiso 0.637(16) 1 calc R . P B 2
C11B C 0.4299(8) 0.0766(7) 0.3924(7) 0.084(5) Uani 0.637(16) 1 d D . P B 2
H11B H 0.410250 0.043059 0.381020 0.100 Uiso 0.637(16) 1 calc R . P B 2
O13B O 0.4370(7) 0.0430(6) 0.7999(5) 0.093(5) Uiso 0.53(2) 1 d D . P C 2
C77B C 0.4979(8) 0.0438(7) 0.8266(6) 0.085(4) Uiso 0.60(2) 1 d D . P C 2
C103 C 0.3585(9) 0.1193(9) 0.7890(5) 0.056(4) Uiso 0.3333 1 d D . P . .
C104 C 0.3939(12) 0.1597(12) 0.7410(6) 0.074(5) Uiso 0.3333 1 d D . P C .
O1S O 0.71570(18) 0.57609(18) 0.99775(10) 0.0345(6) Uiso 1 1 d . . . . .
O2S O 0.10908(19) 0.43392(19) 0.34101(11) 0.0384(7) Uiso 1 1 d . . . . .
O3S O 0.59561(19) 0.5132(2) 0.54536(11) 0.0410(7) Uiso 1 1 d . . . . .
O4S O 1.0770(2) -0.1394(2) 0.98801(13) 0.0516(8) Uiso 1 1 d . . . . .
C105 C 0.0688(4) 0.3926(4) 0.3782(2) 0.0678(15) Uiso 1 1 d . . . . .
N1 N 0.6399(5) 0.7166(5) 0.9824(3) 0.110(2) Uiso 1 1 d . . . . .
C115 C 0.6641(7) 0.6316(7) 0.9734(4) 0.121(3) Uiso 1 1 d . . . . .
C114 C 0.6031(8) 0.6353(9) 0.9327(5) 0.159(5) Uiso 1 1 d . . . . .
C116 C 0.6810(8) 0.7301(8) 1.0166(5) 0.154(4) Uiso 1 1 d . . . . .
C117 C 0.5647(8) 0.7858(8) 0.9546(4) 0.144(4) Uiso 1 1 d . . . . .
C119 C 0.6304(8) 0.4570(8) 0.5092(4) 0.142(4) Uiso 1 1 d . . . . .
C10A C 0.4915(13) 0.0371(14) 0.4352(10) 0.076(4) Uani 0.363(16) 1 d D . P B 1
H10A H 0.520542 -0.022701 0.446747 0.091 Uiso 0.363(16) 1 calc R . P B 1
C11A C 0.4082(15) 0.0735(14) 0.4211(11) 0.084(5) Uani 0.363(16) 1 d D . P B 1
H11A H 0.383293 0.039163 0.417054 0.100 Uiso 0.363(16) 1 calc R . P B 1
C12A C 0.3622(16) 0.1618(13) 0.4129(10) 0.062(4) Uani 0.363(16) 1 d D . P B 1
H12A H 0.302866 0.188308 0.408156 0.074 Uiso 0.363(16) 1 calc R . P B 1
O20A O 0.2129(4) 0.3218(5) 0.88162(17) 0.067(2) Uani 0.781(9) 1 d D . P A 1
C51A C 0.1329(5) 0.3209(7) 0.8833(2) 0.065(3) Uani 0.781(9) 1 d D U P A 1
H51C H 0.137615 0.275654 0.866712 0.078 Uiso 0.781(9) 1 calc R . P A 1
H51D H 0.089422 0.376446 0.866398 0.078 Uiso 0.781(9) 1 calc R . P A 1
C52A C 0.1091(6) 0.3042(8) 0.9367(3) 0.083(3) Uani 0.781(9) 1 d D U P A 1
H52D H 0.049986 0.314919 0.939597 0.124 Uiso 0.781(9) 1 calc GR . P A 1
H52E H 0.116198 0.342054 0.954204 0.124 Uiso 0.781(9) 1 calc GR . P A 1
H52F H 0.145661 0.244742 0.951341 0.124 Uiso 0.781(9) 1 calc GR . P A 1
C27A C 0.2431(4) 0.3448(5) 0.8362(2) 0.047(2) Uani 0.781(9) 1 d D . P A 1
C28A C 0.2053(5) 0.3589(5) 0.7921(2) 0.042(2) Uani 0.781(9) 1 d D . P A 1
H28A H 0.155416 0.353004 0.791816 0.050 Uiso 0.781(9) 1 calc R . P A 1
C32A C 0.3149(5) 0.3549(5) 0.8374(2) 0.042(2) Uani 0.781(9) 1 d D . P A 1
H32A H 0.339382 0.345476 0.868106 0.051 Uiso 0.781(9) 1 calc R . P A 1
C78B C 0.4887(8) 0.1142(8) 0.8443(5) 0.074(4) Uiso 0.60(2) 1 d D . P C 2
H78B H 0.446655 0.169702 0.831091 0.089 Uiso 0.60(2) 1 calc R . P C 2
O13A O 0.4067(11) 0.0417(9) 0.8296(7) 0.124(7) Uiso 0.47(2) 1 d D . P C 1
C82A C 0.5478(8) -0.0367(9) 0.8593(7) 0.054(4) Uiso 0.40(2) 1 d D . P C 1
H82A H 0.547648 -0.086307 0.853234 0.064 Uiso 0.40(2) 1 calc R . P C 1
C77A C 0.4746(9) 0.0392(8) 0.8509(7) 0.064(5) Uiso 0.40(2) 1 d D . P C 1
C78A C 0.4669(11) 0.1110(9) 0.8658(7) 0.060(5) Uiso 0.40(2) 1 d D . P C 1
H78A H 0.414933 0.161826 0.864817 0.072 Uiso 0.40(2) 1 calc R . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 Rh1 2.3871(4) 2_666 ?
Rh2 O6 2.030(2) 2_666 ?
Rh2 O18 2.026(2) . ?
Rh2 O4 2.017(3) . ?
Rh2 O3 2.042(3) 2_666 ?
Rh2 O3S 2.281(3) . ?
Rh1 O7 2.018(2) . ?
Rh1 O5 2.044(3) 2_666 ?
Rh1 O19 2.026(3) 2_666 ?
Rh1 O2 2.019(3) . ?
Rh1 O2S 2.334(3) . ?
Rh3 Rh4 2.3854(4) 2_757 ?
Rh3 O12 2.021(3) . ?
Rh3 O10 2.036(3) 2_757 ?
Rh3 O14 2.019(3) . ?
Rh3 O16 2.023(3) 2_757 ?
Rh3 O1S 2.254(3) . ?
Rh4 O11 2.041(3) 2_757 ?
Rh4 O15 2.037(3) 2_757 ?
Rh4 O9 2.032(3) . ?
Rh4 O17 2.031(3) . ?
Rh4 O4S 2.270(4) . ?
O6 C41 1.267(4) . ?
O7 C41 1.253(4) . ?
O12 C76 1.266(4) . ?
O10 C67 1.270(4) . ?
O5 C24 1.263(5) . ?
O11 C76 1.260(4) . ?
O18 C50 1.249(5) . ?
O14 C91 1.260(5) . ?
O19 C50 1.269(5) . ?
O15 C91 1.270(5) . ?
O2 C15 1.273(5) . ?
O16 C100 1.265(5) . ?
O9 C67 1.268(5) . ?
O4 C24 1.290(5) . ?
O3 C15 1.264(5) . ?
O17 C100 1.255(5) . ?
O1 C1 1.358(6) . ?
O1 C25 1.420(5) . ?
O8 C53 1.357(5) . ?
O8 C101 1.431(5) . ?
C41 C39 1.496(5) . ?
C98 C97 1.387(6) . ?
C98 C100 1.498(6) . ?
C98 C99 1.384(6) . ?
C97 C96 1.372(6) . ?
C40 C39 1.377(5) . ?
C40 C35 1.390(5) . ?
C39 C38 1.403(5) . ?
C76 C74 1.491(5) . ?
C89 C91 1.487(6) . ?
C89 C90 1.375(6) . ?
C89 C88 1.393(6) . ?
C36 C35 1.394(6) . ?
C36 C37 1.385(6) . ?
C75 C74 1.377(6) . ?
C75 C70 1.388(6) . ?
C38 C37 1.375(5) . ?
C67 C65 1.485(6) . ?
C35 C34 1.445(6) . ?
C74 C73 1.392(6) . ?
C70 C69 1.442(6) . ?
C70 C71 1.389(6) . ?
C22 C24 1.487(6) . ?
C22 C21 1.387(6) . ?
C22 C23 1.378(6) . ?
C45 C46 1.398(5) . ?
C45 C44 1.385(5) . ?
C34 C33 1.183(6) . ?
C99 C94 1.389(6) . ?
C58 C57 1.397(6) . ?
C58 C53 1.380(6) . ?
C21 C20 1.381(7) . ?
C15 C13 1.494(6) . ?
C23 C18 1.404(6) . ?
C33 C29 1.433(6) . ?
C90 C85 1.405(6) . ?
C69 C68 1.189(6) . ?
C88 C87 1.391(7) . ?
C73 C72 1.386(6) . ?
C94 C95 1.387(7) . ?
C94 C93 1.457(7) . ?
O20B C27B 1.379(17) . ?
O20B C51B 1.442(17) . ?
C1 C6 1.392(7) . ?
C1 C2 1.389(7) . ?
C13 C14 1.380(6) . ?
C13 C12B 1.414(10) . ?
C13 C12A 1.401(17) . ?
C50 C46 1.489(5) . ?
C68 C57 1.443(6) . ?
C86 C85 1.384(7) . ?
C86 C87 1.362(7) . ?
C95 C96 1.398(7) . ?
C66 C65 1.394(6) . ?
C66 C61 1.383(7) . ?
C46 C47 1.395(7) . ?
C65 C64 1.398(7) . ?
C85 C84 1.425(8) . ?
C14 C9 1.390(7) . ?
C57 C56 1.390(6) . ?
C44 C43 1.430(6) . ?
C44 C49 1.385(7) . ?
C43 C42 1.191(6) . ?
C71 C72 1.379(7) . ?
C25 C26 1.505(6) . ?
C42 C31 1.430(6) . ?
C56 C55 1.385(7) . ?
C53 C54 1.399(6) . ?
C6 C5 1.404(7) . ?
C31 C30 1.400(6) . ?
C31 C32B 1.378(18) . ?
C31 C32A 1.402(7) . ?
C30 C29 1.394(6) . ?
C17 C18 1.435(7) . ?
C17 C16 1.186(7) . ?
C29 C28B 1.385(18) . ?
C29 C28A 1.415(7) . ?
C20 C19 1.364(7) . ?
C18 C19 1.397(7) . ?
C101 C102 1.513(6) . ?
C55 C54 1.399(6) . ?
C55 C59 1.438(7) . ?
C2 C3 1.385(7) . ?
C16 C5 1.432(7) . ?
C5 C4 1.391(7) . ?
C61 C60 1.436(7) . ?
C61 C62 1.408(8) . ?
C59 C60 1.195(7) . ?
C7 C3 1.446(8) . ?
C7 C8 1.176(8) . ?
C47 C48 1.355(7) . ?
C32B C27B 1.387(14) . ?
C3 C4 1.400(8) . ?
C28B C27B 1.386(19) . ?
C84 C83 1.181(9) . ?
C8 C9 1.447(7) . ?
C93 C92 1.180(8) . ?
C64 C63 1.394(7) . ?
C92 C81 1.444(8) . ?
C49 C48 1.399(7) . ?
C12B C11B 1.395(11) . ?
C9 C10B 1.418(11) . ?
C9 C10A 1.436(17) . ?
C51B C52B 1.523(18) . ?
C81 C80 1.381(9) . ?
C81 C82B 1.432(11) . ?
C81 C82A 1.404(12) . ?
C83 C79 1.443(9) . ?
C62 C63 1.362(8) . ?
C80 C79 1.392(9) . ?
C79 C78B 1.452(11) . ?
C79 C78A 1.435(17) . ?
C82B C77B 1.408(13) . ?
C10B C11B 1.375(12) . ?
O13B C77B 1.397(12) . ?
O13B C103 1.438(14) . ?
C77B C78B 1.394(13) . ?
C103 C104 1.584(16) . ?
C103 O13A 1.543(15) . ?
O1S C115 1.138(11) . ?
O2S C105 1.459(7) . ?
O3S C119 1.458(12) . ?
N1 C115 1.460(12) . ?
N1 C116 1.390(14) . ?
N1 C117 1.487(13) . ?
C115 C114 1.631(16) . ?
C10A C11A 1.383(17) . ?
C11A C12A 1.389(18) . ?
O20A C51A 1.436(7) . ?
O20A C27A 1.367(6) . ?
C51A C52A 1.494(8) . ?
C27A C28A 1.384(8) . ?
C27A C32A 1.386(8) . ?
O13A C77A 1.392(14) . ?
C82A C77A 1.377(14) . ?
C77A C78A 1.390(15) . ?

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
O6 Rh2 Rh1 88.84(7) 2_666 2_666 ?
O6 Rh2 O3 89.14(10) 2_666 2_666 ?
O6 Rh2 O3S 90.15(10) 2_666 . ?
O18 Rh2 Rh1 87.58(7) . 2_666 ?
O18 Rh2 O6 176.37(10) . 2_666 ?
O18 Rh2 O3 91.33(11) . 2_666 ?
O18 Rh2 O3S 93.43(11) . . ?
O4 Rh2 Rh1 88.65(8) . 2_666 ?
O4 Rh2 O6 90.45(10) . 2_666 ?
O4 Rh2 O18 88.87(11) . . ?
O4 Rh2 O3 176.70(11) . 2_666 ?
O4 Rh2 O3S 91.87(11) . . ?
O3 Rh2 Rh1 88.07(7) 2_666 2_666 ?
O3 Rh2 O3S 91.40(11) 2_666 . ?
O3S Rh2 Rh1 178.88(8) . 2_666 ?
O7 Rh1 Rh2 87.39(7) . 2_666 ?
O7 Rh1 O5 90.80(10) . 2_666 ?
O7 Rh1 O19 176.06(10) . 2_666 ?
O7 Rh1 O2 89.15(11) . . ?
O7 Rh1 O2S 90.42(10) . . ?
O5 Rh1 Rh2 87.91(7) 2_666 2_666 ?
O5 Rh1 O2S 98.24(10) 2_666 . ?
O19 Rh1 Rh2 88.76(8) 2_666 2_666 ?
O19 Rh1 O5 88.20(11) 2_666 2_666 ?
O19 Rh1 O2S 93.50(10) 2_666 . ?
O2 Rh1 Rh2 88.57(8) . 2_666 ?
O2 Rh1 O5 176.48(11) . 2_666 ?
O2 Rh1 O19 91.61(11) . 2_666 ?
O2 Rh1 O2S 85.28(11) . . ?
O2S Rh1 Rh2 173.50(7) . 2_666 ?
O12 Rh3 Rh4 87.69(7) . 2_757 ?
O12 Rh3 O10 176.29(10) . 2_757 ?
O12 Rh3 O16 90.99(11) . 2_757 ?
O12 Rh3 O1S 92.15(10) . . ?
O10 Rh3 Rh4 88.60(7) 2_757 2_757 ?
O10 Rh3 O1S 91.56(10) 2_757 . ?
O14 Rh3 Rh4 87.79(8) . 2_757 ?
O14 Rh3 O12 89.33(12) . . ?
O14 Rh3 O10 90.54(12) . 2_757 ?
O14 Rh3 O16 175.94(10) . 2_757 ?
O14 Rh3 O1S 93.23(10) . . ?
O16 Rh3 Rh4 88.17(8) 2_757 2_757 ?
O16 Rh3 O10 88.88(12) 2_757 2_757 ?
O16 Rh3 O1S 90.80(10) 2_757 . ?
O1S Rh3 Rh4 178.96(7) . 2_757 ?
O11 Rh4 Rh3 88.29(7) 2_757 2_757 ?
O11 Rh4 O4S 92.29(11) 2_757 . ?
O15 Rh4 Rh3 88.33(8) 2_757 2_757 ?
O15 Rh4 O11 89.44(11) 2_757 2_757 ?
O15 Rh4 O4S 91.96(12) 2_757 . ?
O9 Rh4 Rh3 87.74(7) . 2_757 ?
O9 Rh4 O11 176.01(10) . 2_757 ?
O9 Rh4 O15 90.77(12) . 2_757 ?
O9 Rh4 O4S 91.68(11) . . ?
O17 Rh4 Rh3 87.87(7) . 2_757 ?
O17 Rh4 O11 90.79(11) . 2_757 ?
O17 Rh4 O15 176.18(10) . 2_757 ?
O17 Rh4 O9 88.74(12) . . ?
O17 Rh4 O4S 91.83(12) . . ?
O4S Rh4 Rh3 179.36(9) . 2_757 ?
C41 O6 Rh2 117.1(2) . 2_666 ?
C41 O7 Rh1 119.5(2) . . ?
C76 O12 Rh3 119.7(2) . . ?
C67 O10 Rh3 118.2(3) . 2_757 ?
C24 O5 Rh1 119.0(2) . 2_666 ?
C76 O11 Rh4 118.2(2) . 2_757 ?
C50 O18 Rh2 118.7(2) . . ?
C91 O14 Rh3 119.6(3) . . ?
C50 O19 Rh1 117.0(2) . 2_666 ?
C91 O15 Rh4 117.9(3) . 2_757 ?
C15 O2 Rh1 118.5(2) . . ?
C100 O16 Rh3 118.4(2) . 2_757 ?
C67 O9 Rh4 119.3(2) . . ?
C24 O4 Rh2 119.0(2) . . ?
C15 O3 Rh2 118.0(2) . 2_666 ?
C100 O17 Rh4 118.7(3) . . ?
C1 O1 C25 117.8(4) . . ?
C53 O8 C101 117.5(3) . . ?
O6 C41 C39 116.8(3) . . ?
O7 C41 O6 127.0(3) . . ?
O7 C41 C39 116.1(3) . . ?
C97 C98 C100 119.9(4) . . ?
C99 C98 C97 119.6(4) . . ?
C99 C98 C100 120.4(4) . . ?
C96 C97 C98 120.3(4) . . ?
C39 C40 C35 120.0(3) . . ?
C40 C39 C41 120.8(3) . . ?
C40 C39 C38 120.4(3) . . ?
C38 C39 C41 118.8(3) . . ?
O12 C76 C74 116.0(3) . . ?
O11 C76 O12 125.8(4) . . ?
O11 C76 C74 118.2(3) . . ?
C90 C89 C91 120.9(4) . . ?
C90 C89 C88 119.8(4) . . ?
C88 C89 C91 119.3(4) . . ?
C37 C36 C35 120.3(4) . . ?
C74 C75 C70 120.3(4) . . ?
C37 C38 C39 119.5(4) . . ?
O10 C67 C65 116.7(4) . . ?
O9 C67 O10 125.9(4) . . ?
O9 C67 C65 117.4(3) . . ?
C40 C35 C36 119.5(4) . . ?
C40 C35 C34 120.1(4) . . ?
C36 C35 C34 120.3(3) . . ?
C75 C74 C76 121.3(3) . . ?
C75 C74 C73 119.5(4) . . ?
C73 C74 C76 119.2(4) . . ?
O16 C100 C98 116.1(3) . . ?
O17 C100 O16 126.5(4) . . ?
O17 C100 C98 117.4(3) . . ?
C38 C37 C36 120.3(4) . . ?
C75 C70 C69 121.2(4) . . ?
C75 C70 C71 119.9(4) . . ?
C71 C70 C69 118.8(4) . . ?
C21 C22 C24 120.5(4) . . ?
C23 C22 C24 119.6(4) . . ?
C23 C22 C21 119.8(4) . . ?
C44 C45 C46 120.5(4) . . ?
C33 C34 C35 175.6(5) . . ?
C98 C99 C94 120.6(4) . . ?
O5 C24 O4 125.3(4) . . ?
O5 C24 C22 117.6(4) . . ?
O4 C24 C22 117.1(3) . . ?
C53 C58 C57 119.5(4) . . ?
C20 C21 C22 119.7(4) . . ?
O14 C91 O15 126.0(4) . . ?
O14 C91 C89 116.5(4) . . ?
O15 C91 C89 117.4(4) . . ?
O2 C15 C13 116.1(4) . . ?
O3 C15 O2 126.8(4) . . ?
O3 C15 C13 117.1(4) . . ?
C22 C23 C18 120.2(4) . . ?
C34 C33 C29 178.5(4) . . ?
C89 C90 C85 119.9(4) . . ?
C68 C69 C70 177.8(5) . . ?
C87 C88 C89 119.8(5) . . ?
C72 C73 C74 120.4(4) . . ?
C99 C94 C93 120.3(5) . . ?
C95 C94 C99 119.4(4) . . ?
C95 C94 C93 120.3(4) . . ?
C27B O20B C51B 119.8(18) . . ?
O1 C1 C6 123.3(4) . . ?
O1 C1 C2 116.3(4) . . ?
C2 C1 C6 120.4(4) . . ?
C14 C13 C15 120.3(4) . . ?
C14 C13 C12B 119.4(6) . . ?
C14 C13 C12A 119.9(11) . . ?
C12B C13 C15 119.4(6) . . ?
C12A C13 C15 117.4(11) . . ?
O18 C50 O19 127.5(4) . . ?
O18 C50 C46 116.7(3) . . ?
O19 C50 C46 115.8(3) . . ?
C69 C68 C57 176.6(5) . . ?
C87 C86 C85 120.3(4) . . ?
C94 C95 C96 119.8(4) . . ?
C61 C66 C65 120.4(4) . . ?
C45 C46 C50 120.1(4) . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 C50 120.3(4) . . ?
C66 C65 C67 119.7(4) . . ?
C66 C65 C64 119.2(4) . . ?
C64 C65 C67 121.1(4) . . ?
C90 C85 C84 120.0(5) . . ?
C86 C85 C90 119.7(5) . . ?
C86 C85 C84 120.3(5) . . ?
C13 C14 C9 120.2(4) . . ?
C97 C96 C95 120.2(4) . . ?
C58 C57 C68 119.8(4) . . ?
C56 C57 C58 120.3(4) . . ?
C56 C57 C68 119.8(4) . . ?
C45 C44 C43 120.3(4) . . ?
C49 C44 C45 119.0(4) . . ?
C49 C44 C43 120.6(4) . . ?
C42 C43 C44 178.8(5) . . ?
C72 C71 C70 120.0(4) . . ?
O1 C25 C26 107.2(4) . . ?
C43 C42 C31 176.4(5) . . ?
C55 C56 C57 120.1(4) . . ?
O8 C53 C58 124.5(4) . . ?
O8 C53 C54 114.9(4) . . ?
C58 C53 C54 120.7(4) . . ?
C1 C6 C5 119.3(5) . . ?
C30 C31 C42 119.4(4) . . ?
C30 C31 C32A 119.9(5) . . ?
C32B C31 C42 120.6(12) . . ?
C32B C31 C30 117.0(13) . . ?
C32A C31 C42 120.5(5) . . ?
C29 C30 C31 119.4(4) . . ?
C71 C72 C73 119.9(4) . . ?
C16 C17 C18 177.9(6) . . ?
C30 C29 C33 120.3(4) . . ?
C30 C29 C28A 120.7(5) . . ?
C28B C29 C33 116.9(13) . . ?
C28B C29 C30 119.5(13) . . ?
C28A C29 C33 119.0(5) . . ?
C19 C20 C21 121.5(5) . . ?
C23 C18 C17 121.4(5) . . ?
C19 C18 C23 119.2(4) . . ?
C19 C18 C17 119.4(4) . . ?
O8 C101 C102 107.2(4) . . ?
C86 C87 C88 120.5(5) . . ?
C56 C55 C54 120.0(4) . . ?
C56 C55 C59 119.6(4) . . ?
C54 C55 C59 120.3(5) . . ?
C3 C2 C1 120.2(5) . . ?
C53 C54 C55 119.4(4) . . ?
C17 C16 C5 177.1(7) . . ?
C6 C5 C16 119.7(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 C16 119.8(4) . . ?
C66 C61 C60 119.3(5) . . ?
C66 C61 C62 119.4(4) . . ?
C62 C61 C60 121.3(5) . . ?
C60 C59 C55 175.7(6) . . ?
C8 C7 C3 176.5(6) . . ?
C48 C47 C46 120.4(5) . . ?
C31 C32B C27B 123(2) . . ?
C2 C3 C7 121.0(5) . . ?
C2 C3 C4 120.2(5) . . ?
C4 C3 C7 118.7(5) . . ?
C59 C60 C61 176.8(7) . . ?
C29 C28B C27B 120(2) . . ?
C83 C84 C85 175.5(8) . . ?
C7 C8 C9 178.7(8) . . ?
C92 C93 C94 179.0(7) . . ?
C20 C19 C18 119.5(4) . . ?
C63 C64 C65 120.4(4) . . ?
C5 C4 C3 119.4(4) . . ?
C93 C92 C81 177.8(7) . . ?
O20B C27B C32B 120.2(19) . . ?
O20B C27B C28B 121.5(19) . . ?
C28B C27B C32B 118(2) . . ?
C44 C49 C48 120.4(4) . . ?
C11B C12B C13 119.7(11) . . ?
C14 C9 C8 119.4(5) . . ?
C14 C9 C10B 119.7(6) . . ?
C14 C9 C10A 115.7(10) . . ?
C10B C9 C8 119.4(6) . . ?
C10A C9 C8 121.5(10) . . ?
O20B C51B C52B 108.2(17) . . ?
C80 C81 C92 119.3(5) . . ?
C80 C81 C82B 122.8(7) . . ?
C80 C81 C82A 115.7(8) . . ?
C82B C81 C92 117.1(7) . . ?
C82A C81 C92 122.4(8) . . ?
C84 C83 C79 178.2(8) . . ?
C63 C62 C61 120.7(5) . . ?
C47 C48 C49 120.3(5) . . ?
C62 C63 C64 119.9(5) . . ?
C81 C80 C79 119.5(6) . . ?
C83 C79 C78B 121.1(7) . . ?
C80 C79 C83 119.3(6) . . ?
C80 C79 C78B 118.4(8) . . ?
C80 C79 C78A 122.5(8) . . ?
C78A C79 C83 115.5(8) . . ?
C77B C82B C81 116.7(10) . . ?
C11B C10B C9 118.9(9) . . ?
C10B C11B C12B 120.7(11) . . ?
C77B O13B C103 119.1(11) . . ?
O13B C77B C82B 114.0(10) . . ?
C78B C77B C82B 120.9(11) . . ?
C78B C77B O13B 124.8(10) . . ?
O13B C103 C104 95.0(11) . . ?
O13A C103 C104 129.6(13) . . ?
C115 O1S Rh3 134.0(6) . . ?
C105 O2S Rh1 112.4(3) . . ?
C119 O3S Rh2 114.7(5) . . ?
C115 N1 C117 114.5(9) . . ?
C116 N1 C115 122.1(9) . . ?
C116 N1 C117 123.4(10) . . ?
O1S C115 N1 116.5(9) . . ?
O1S C115 C114 132.2(10) . . ?
N1 C115 C114 111.1(9) . . ?
C11A C10A C9 122(2) . . ?
C10A C11A C12A 118(2) . . ?
C11A C12A C13 120(2) . . ?
C27A O20A C51A 117.3(5) . . ?
O20A C51A C52A 107.0(5) . . ?
O20A C27A C28A 123.8(6) . . ?
O20A C27A C32A 114.6(5) . . ?
C28A C27A C32A 121.6(6) . . ?
C27A C28A C29 118.5(6) . . ?
C27A C32A C31 119.7(6) . . ?
C77B C78B C79 119.8(10) . . ?
C77A O13A C103 117.4(14) . . ?
C77A C82A C81 123.7(12) . . ?
C82A C77A O13A 118.9(13) . . ?
C82A C77A C78A 120.7(13) . . ?
C78A C77A O13A 120.3(13) . . ?
C77A C78A C79 114.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.609
