# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_HET-MOP-2
_database_code_depnum_ccdc_archive 'CCDC 2184149'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_HET-MOP-2           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.913 Why?  
RESPONSE: low symmetry of the crystal and beamline geometry limited
completeness at high angle
;
_vrf_PLAT241_HET-MOP-2           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C44 Check 
RESPONSE: possibly this atom is occupying a larger volume due to swinging
of the linker
;
_vrf_PLAT312_HET-MOP-2           
;
PROBLEM: Strange C-O-H Geometry (C-O  <   1.25 Ang) .....        O24 Check 
RESPONSE: This is a calculated H atom for a OH group
;
_vrf_PLAT316_HET-MOP-2           
;
PROBLEM: Too many H on C in C=N Moiety in Main Residue ..       C03Y Check 
RESPONSE: This is actually a sp3 carbon, from a DMF methyl group
;
_vrf_PLAT973_HET-MOP-2           
;
PROBLEM: Check Calcd Positive Resid. Density on      Rh01       3.11 eA-3  
RESPONSE: attributable to the occupational Cu/Rh disorder 
in the metal sites of the SBUs 
;
# end Validation Reply Form

_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C207 H146.333 Cu16 N5 O127.667 Rh8, 2(C3 H7 N O)'
_chemical_formula_sum            'C213 H160.33 Cu16 N7 O129.67 Rh8'
_chemical_formula_weight         6732.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.2574 1.6772 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0094 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.7788 1.2233 '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                   24.910(5)
_cell_length_b                   24.930(5)
_cell_length_c                   25.120(5)
_cell_angle_alpha                98.70(3)
_cell_angle_beta                 117.15(3)
_cell_angle_gamma                110.60(3)
_cell_volume                     12048(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25113
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      1.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3349
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            123771
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        31.371
_diffrn_reflns_theta_max         31.371
_diffrn_reflns_theta_min         1.223
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan rotation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.885
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24121
_reflns_number_total             37536
_reflns_special_details          
;

Obtained diffraction was weak and we observed some degradation
during the data collection, probably arising from the 
inherent disorder present in these highly porous crystals

 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       
'DIALS 2theta refinement, DIALS 1.14.5-g19190e3b9-release'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.5-g19190e3b9-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.893-gb176367e-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.749
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         37536
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1038
_refine_ls_restrained_S_all      1.130
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3002
_refine_ls_wR_factor_ref         0.3217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{Cu01, Rh01}
{Cu02, Rh02}
{Cu03, Rh03}
{Cu04, Rh04}
{Cu05, Rh05}
{Cu06, Rh06}
{Cu07, Rh07}
{Cu08, Rh08}
{Cu09, Rh09}
{Cu0A, Rh0A}
{Cu0B, Rh0B}
{Cu0C, Rh0C}
3. Restrained distances
 H02B-O025
 0.9584 with sigma of 0.003
 H02B-H02A
 1.5151 with sigma of 0.006
 O025-H02A
 0.9584 with sigma of 0.003
 O95-C03C
 1.2 with sigma of 0.02
 C03C-O95
 1.25 with sigma of 0.02
 C03X-O24
 1.25 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Cu01) = Uanis(Rh01)
Uanis(Cu02) = Uanis(Rh02)
Uanis(Cu03) = Uanis(Rh03)
Uanis(Cu04) = Uanis(Rh04)
Uanis(Cu05) = Uanis(Rh05)
Uanis(Cu06) = Uanis(Rh06)
Uanis(Cu07) = Uanis(Rh07)
Uanis(Cu08) = Uanis(Rh08)
Uanis(Cu09) = Uanis(Rh09)
Uanis(Cu0A) = Uanis(Rh0A)
Uanis(Cu0B) = Uanis(Rh0B)
Uanis(Cu0C) = Uanis(Rh0C)
5. Others
 Fixed Sof: Cu01(0.66666) Cu02(0.66666) Cu03(0.66666) Cu04(0.66666)
 Cu05(0.66666) Cu06(0.66666) Cu07(0.66666) Cu08(0.66666) Cu09(0.66666)
 Cu0A(0.66666) Cu0B(0.66666) Cu0C(0.66666) Rh01(0.33333) Rh02(0.33333)
 Rh03(0.33333) Rh04(0.33333) Rh05(0.33333) Rh06(0.33333) Rh07(0.33333)
 Rh08(0.33333) Rh09(0.33333) Rh0A(0.33333) Rh0B(0.33333) Rh0C(0.33333)
 O04S(0.5) C04U(0.5) C04X(0.5) O04Y(0.66666) H04Y(0.66666) C16(0.5) H16(0.5)
 C45(0.5) H45(0.5) C50(0.5) C51(0.5) C39(0.5) H39(0.5) C41(0.5) H41(0.5)
 C49(0.5) H49(0.5) O24(0.33333) H24(0.33333) O53(0.33333) H53(0.33333) C1(0.5)
 H1(0.5) O17(0.33333) O31(0.33333) H31(0.33333) O19(0.33333) H19(0.33333)
 O36(0.33333) H36(0.33333) O95(0.33333) H95(0.33333) C3(0.5) H3(0.5) N4(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C4(0.5)
 H4(0.5) N1(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C2(0.5) H2(0.5) N2(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) O28(0.33333)
6.a Everything fixed:
 H5D, H5E, H6D, H6E, H7D, H7E, H8D, H8E, H9D, H9E, H10D, H10E
6.b Free rotating group:
 O2(C3,H3,N4,C5,H5A,H5B,H5C,C6,H6A,H6B,H6C), O1(C4,H4,N1,C7,H7A,H7B,H7C,C8,H8A,
 H8B,H8C), O3(C2,H2,N2,C9,H9A,H9B,H9C,C10,H10A,H10B,H10C), O11(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C01J(H01J), C01T(H01T), C01U(H01U), C023(H023), C028(H028), C02A(H02C),
 C02I(H02I), C02J(H02J), C02L(H02L), C02P(H02P), C02S(H02S), C02T(H02T),
 C02U(H02U), C02Y(H02Y), C02Z(H02Z), C030(H030), C035(H035), C039(H039),
 C03A(H03A), C03K(H03K), C03L(H03L), C03N(H03N), C03P(H03P), C03W(H03W),
 C044(H044), C045(H045), C046(H046), C04B(H04D), C04C(H04E), C04E(H04F),
 C04F(H04G), C04H(H04H), C04K(H04K), C054(H054), C058(H058), C05E(H05E),
 C16(H16), C45(H45), C39(H39), C41(H41), C49(H49), C1(H1)
6.d Tetrahedral OH refined with riding coordinates:
 O04Y(H04Y), O24(H24), O53(H53), O31(H31), O19(H19), O36(H36), O95(H95)
6.e Idealised Me refined as rotating group:
 C033(H03E,H03F,H03G), C03Y(H03B,H03C,H03D), C048(H04A,H04B,H04C), C04L(H04I,
 H04J,H04L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.80042(3) 0.47110(3) 0.31959(3) 0.0829(2) Uani 0.6667 1 d . . P H .
Cu02 Cu 0.72747(3) 0.47498(3) 0.35886(3) 0.0797(2) Uani 0.6667 1 d . . P . .
Cu03 Cu 0.12901(3) 0.64275(4) 0.27094(3) 0.0855(2) Uani 0.6667 1 d . . P . .
Cu04 Cu 0.21919(3) 0.61161(3) 0.32560(3) 0.0860(2) Uani 0.6667 1 d . . P D .
Cu05 Cu 0.44573(4) 0.58873(4) 0.18374(4) 0.1017(3) Uani 0.6667 1 d . . P . .
Cu06 Cu 0.42972(4) 0.61538(5) 0.08650(4) 0.1064(3) Uani 0.6667 1 d . . P B .
Cu07 Cu 0.16001(5) 0.27363(4) 0.14406(4) 0.1171(3) Uani 0.6667 1 d . . P . .
Cu08 Cu 0.44099(5) 0.16174(4) 0.32048(4) 0.1083(3) Uani 0.6667 1 d . . P . .
Cu09 Cu 0.05214(5) 0.20330(4) 0.03684(4) 0.1289(4) Uani 0.6667 1 d . . P C .
Cu0A Cu 0.78368(5) 0.81064(4) 0.53695(4) 0.1133(3) Uani 0.6667 1 d . . P . .
Cu0B Cu 0.42095(5) 0.05656(4) 0.26455(5) 0.1175(3) Uani 0.6667 1 d . . P K .
Cu0C Cu 0.87887(5) 0.90901(4) 0.55256(5) 0.1241(3) Uani 0.6667 1 d . . P E .
Rh01 Rh 0.80042(3) 0.47110(3) 0.31959(3) 0.0829(2) Uani 0.3333 1 d . . P H .
Rh02 Rh 0.72747(3) 0.47498(3) 0.35886(3) 0.0797(2) Uani 0.3333 1 d . . P . .
Rh03 Rh 0.12901(3) 0.64275(4) 0.27094(3) 0.0855(2) Uani 0.3333 1 d . . P . .
Rh04 Rh 0.21919(3) 0.61161(3) 0.32560(3) 0.0860(2) Uani 0.3333 1 d . . P D .
Rh05 Rh 0.44573(4) 0.58873(4) 0.18374(4) 0.1017(3) Uani 0.3333 1 d . . P . .
Rh06 Rh 0.42972(4) 0.61538(5) 0.08650(4) 0.1064(3) Uani 0.3333 1 d . . P B .
Rh07 Rh 0.16001(5) 0.27363(4) 0.14406(4) 0.1171(3) Uani 0.3333 1 d . . P . .
Rh08 Rh 0.44099(5) 0.16174(4) 0.32048(4) 0.1083(3) Uani 0.3333 1 d . . P . .
Rh09 Rh 0.05214(5) 0.20330(4) 0.03684(4) 0.1289(4) Uani 0.3333 1 d . . P C .
Rh0A Rh 0.78368(5) 0.81064(4) 0.53695(4) 0.1133(3) Uani 0.3333 1 d . . P . .
Rh0B Rh 0.42095(5) 0.05656(4) 0.26455(5) 0.1175(3) Uani 0.3333 1 d . . P K .
Rh0C Rh 0.87887(5) 0.90901(4) 0.55256(5) 0.1241(3) Uani 0.3333 1 d . . P E .
O00D O 0.2506(2) 0.6369(2) 0.2691(2) 0.0955(13) Uani 1 1 d . . . . .
O00E O 0.6713(3) 0.3831(3) 0.3110(3) 0.1015(14) Uani 1 1 d . . . . .
O00F O 0.0735(2) 0.5578(2) 0.2062(2) 0.0934(12) Uani 1 1 d . . . . .
O00G O 0.1518(2) 0.5284(2) 0.2547(2) 0.0966(13) Uani 1 1 d . . . . .
O00H O 0.7396(3) 0.3809(3) 0.2766(3) 0.1130(17) Uani 1 1 d . . . . .
O00I O 0.0941(2) 0.6130(2) 0.3240(2) 0.0951(13) Uani 1 1 d . . . . .
O00J O 0.8581(2) 0.5633(3) 0.3679(3) 0.1032(14) Uani 1 1 d . . . . .
O00K O 0.1731(2) 0.6695(2) 0.2242(2) 0.0982(13) Uani 1 1 d . . . . .
O00L O 0.1773(2) 0.5890(2) 0.3754(2) 0.0981(13) Uani 1 1 d . . . . .
O00M O 0.8643(2) 0.4714(3) 0.2811(2) 0.1031(15) Uani 1 1 d . . . . .
O00N O 0.7908(3) 0.5658(3) 0.4034(3) 0.1025(14) Uani 1 1 d . . . . .
O00O O 0.6203(3) 0.8827(3) 0.6557(3) 0.1176(17) Uani 1 1 d . . . . .
O00P O 0.2118(2) 0.5388(3) 0.5645(2) 0.1018(14) Uani 1 1 d . . . . .
O00Q O 0.7383(3) 0.4838(3) 0.2426(2) 0.1044(15) Uani 1 1 d . . . . .
O00R O 0.5273(3) 0.6714(3) 0.2338(3) 0.1151(16) Uani 1 1 d . . . . .
O00S O 0.1436(2) 0.5414(3) 0.6005(2) 0.1012(14) Uani 1 1 d . . . . .
O00T O 0.3852(3) 0.6238(3) 0.1833(3) 0.1068(16) Uani 1 1 d . . . . .
O00U O 0.3469(3) 0.5319(3) 0.0330(3) 0.1106(15) Uani 1 1 d . . . . .
O00V O 0.3620(3) 0.5081(3) 0.1199(2) 0.1121(16) Uani 1 1 d . . . . .
O00W O 0.3725(3) 0.6501(3) 0.0991(2) 0.1096(16) Uani 1 1 d . . . . .
O00X O 0.5037(3) 0.5551(3) 0.1741(2) 0.1114(17) Uani 1 1 d . . . . .
O00Y O 0.2770(3) 0.6977(3) 0.3903(2) 0.1029(14) Uani 1 1 d . . . . .
O00Z O 0.6720(2) 0.4883(3) 0.2800(2) 0.0992(14) Uani 1 1 d . . . . .
O010 O 0.4874(3) 0.5763(3) 0.0853(2) 0.1146(17) Uani 1 1 d . . . . .
O011 O 0.1938(3) 0.7244(3) 0.3423(3) 0.1091(15) Uani 1 1 d . . . . .
O012 O 0.0977(4) 0.2516(3) -0.0015(3) 0.136(2) Uani 1 1 d . . . . .
O013 O 0.6381(3) 0.9757(3) 0.7047(3) 0.1254(19) Uani 1 1 d . . . . .
O014 O 0.1933(3) 0.3173(3) 0.0967(3) 0.1236(18) Uani 1 1 d . . . . .
O016 O 0.8240(3) 0.7685(3) 0.5094(3) 0.1168(17) Uani 1 1 d . . . . .
O017 O 0.8835(4) 0.7768(3) 0.8182(3) 0.139(2) Uani 1 1 d . . . . .
O018 O 0.5146(3) 0.6969(3) 0.1490(3) 0.1229(18) Uani 1 1 d . . . . .
O019 O 0.3608(3) 0.1455(3) 0.2377(3) 0.1253(18) Uani 1 1 d . . . . .
O01A O 0.4792(3) 0.8334(3) 0.6041(3) 0.1126(16) Uani 1 1 d . . . . .
O01B O 0.8145(4) 0.8916(3) 0.4612(3) 0.145(2) Uani 1 1 d . . . . .
O01C O 0.8490(3) 0.8270(3) 0.6278(3) 0.1226(19) Uani 1 1 d . . . . .
O01E O 0.7316(3) 0.8076(3) 0.4485(3) 0.1224(18) Uani 1 1 d . . . . .
O01F O 0.7539(3) 0.8660(3) 0.5654(3) 0.1216(18) Uani 1 1 d . . . . .
O01G O 0.0190(3) 0.2632(3) 0.0489(3) 0.126(2) Uani 1 1 d . . . . .
O01H O 0.4853(4) 0.1035(3) 0.2395(3) 0.137(2) Uani 1 1 d . . . . .
O01I O 0.1179(3) 0.3284(2) 0.1486(2) 0.1160(17) Uani 1 1 d . . . . .
C01J C 0.1392(3) 0.5670(3) 0.4611(3) 0.0849(16) Uani 1 1 d . . . . .
H01J H 0.177822 0.564402 0.467276 0.102 Uiso 1 1 calc R U . . .
O01K O 0.4955(3) 0.9256(3) 0.6500(3) 0.1222(17) Uani 1 1 d . . . . .
O01N O 0.5001(3) 0.1955(3) 0.2888(3) 0.1158(16) Uani 1 1 d . . . . .
O01O O -0.1501(3) 0.4605(3) 0.0260(3) 0.135(2) Uani 1 1 d . . . . .
O01P O 0.9107(4) 0.8544(3) 0.5281(4) 0.137(2) Uani 1 1 d . . . . .
O01Q O 0.8372(4) 0.9519(3) 0.5790(3) 0.131(2) Uani 1 1 d . . . . .
O01R O 0.9328(3) 0.9145(3) 0.6410(3) 0.135(2) Uani 1 1 d . . . . .
N01S N 0.9036(3) 0.5061(3) 0.2229(3) 0.1075(19) Uani 1 1 d . . . . .
C01T C 0.8641(4) 0.6947(4) 0.4598(4) 0.107(2) Uani 1 1 d . . . . .
H01T H 0.823402 0.676099 0.457926 0.129 Uiso 1 1 calc R U . . .
C01U C 0.2930(3) 0.6567(3) 0.1863(3) 0.0860(17) Uani 1 1 d . . . . .
H01U H 0.311480 0.638853 0.214911 0.103 Uiso 1 1 calc R U . . .
C01V C 0.1017(3) 0.5806(3) 0.4086(3) 0.0864(17) Uani 1 1 d . . . . .
C01W C 0.1257(3) 0.5948(3) 0.3656(3) 0.0847(16) Uani 1 1 d . . . . .
C01X C 0.6488(4) 0.9393(5) 0.6728(4) 0.108(2) Uani 1 1 d . . . . .
C01Y C 0.2217(4) 0.6597(4) 0.2305(4) 0.0941(19) Uani 1 1 d . . . . .
C01Z C 0.2453(3) 0.6722(3) 0.1855(3) 0.0863(17) Uani 1 1 d . . . . .
C020 C 0.0954(3) 0.5194(4) 0.2103(3) 0.0834(17) Uani 1 1 d . . . . .
O021 O 0.1927(4) 0.2141(3) 0.1309(3) 0.142(2) Uani 1 1 d . . . . .
C022 C 0.0303(4) 0.3563(4) 0.1022(3) 0.097(2) Uani 1 1 d . . . . .
C023 C 0.0400(4) 0.5787(4) 0.3965(3) 0.0953(19) Uani 1 1 d . . . . .
H023 H 0.012984 0.585013 0.360337 0.114 Uiso 1 1 calc R U . . .
C024 C 0.6897(4) 0.3561(4) 0.2835(4) 0.096(2) Uani 1 1 d . . . . .
O025 O 0.4084(4) -0.0308(3) 0.2129(4) 0.156(3) Uani 1 1 d D . . . .
O026 O 0.9819(4) 0.8378(3) 0.9144(3) 0.164(3) Uani 1 1 d . . . . .
C027 C 0.1197(3) 0.5573(4) 0.5042(3) 0.0892(18) Uani 1 1 d . . . . .
C028 C 0.2195(4) 0.7009(3) 0.1452(3) 0.0916(18) Uani 1 1 d . . . . .
H028 H 0.187384 0.711682 0.145054 0.110 Uiso 1 1 calc R U . . .
N029 N -0.1560(3) 0.4885(3) -0.0581(3) 0.1104(19) Uani 1 1 d . . . . .
C02A C 0.8705(3) 0.5051(5) 0.2508(4) 0.112(3) Uani 1 1 d . . . . .
H02C H 0.850720 0.530800 0.247767 0.134 Uiso 1 1 calc R U . . .
C02B C 0.7661(5) 0.9608(4) 0.6115(5) 0.114(2) Uani 1 1 d . . . . .
C02C C 0.2414(4) 0.7133(4) 0.1054(4) 0.099(2) Uani 1 1 d . . . . .
C02D C 0.3142(3) 0.6672(3) 0.1447(3) 0.0871(17) Uani 1 1 d . . . . .
C02E C 0.2509(5) 0.7329(5) 0.3853(4) 0.113(3) Uani 1 1 d . . . . .
C02F C 0.6466(5) 0.2842(4) 0.2511(4) 0.108(2) Uani 1 1 d . . . . .
C02G C 0.1566(5) 0.3014(5) 0.0369(4) 0.127(3) Uani 1 1 d . . . . .
C02I C 0.0734(4) 0.4144(4) 0.1547(4) 0.100(2) Uani 1 1 d . . . . .
H02I H 0.117502 0.423922 0.186952 0.120 Uiso 1 1 calc R U . . .
C02J C 0.0192(4) 0.5675(4) 0.4375(4) 0.107(2) Uani 1 1 d . . . . .
H02J H -0.021200 0.567188 0.429621 0.128 Uiso 1 1 calc R U . . .
C02K C 0.7877(5) 0.9235(5) 0.5828(4) 0.116(3) Uani 1 1 d . . . . .
C02L C 0.0593(4) 0.5563(4) 0.4918(4) 0.103(2) Uani 1 1 d . . . . .
H02L H 0.044855 0.548314 0.519285 0.124 Uiso 1 1 calc R U . . .
C02N C 0.6992(4) 0.9700(4) 0.6565(4) 0.110(3) Uani 1 1 d . . . . .
C02O C 0.0575(5) 0.3118(5) 0.0994(5) 0.121(3) Uani 1 1 d . . . . .
C02P C 0.6513(5) 0.7780(5) 0.3158(5) 0.125(3) Uani 1 1 d . . . . .
H02P H 0.637935 0.748085 0.331710 0.150 Uiso 1 1 calc R U . . .
C02Q C 0.8776(5) 0.7962(4) 0.5090(5) 0.118(3) Uani 1 1 d . . . . .
C02R C 0.5130(5) 0.1612(5) 0.2583(5) 0.120(3) Uani 1 1 d . . . . .
C02S C 0.5996(4) 0.5219(4) 0.1801(3) 0.099(2) Uani 1 1 d . . . . .
H02S H 0.591715 0.523077 0.212922 0.119 Uiso 1 1 calc R U . . .
C02T C 0.5998(5) 0.2571(4) 0.2671(4) 0.112(2) Uani 1 1 d . . . . .
H02T H 0.593098 0.280631 0.293540 0.135 Uiso 1 1 calc R U . . .
C02U C 0.5742(5) 0.5336(6) 0.0799(4) 0.144(4) Uani 1 1 d . . . . .
H02U H 0.549960 0.543701 0.045661 0.173 Uiso 1 1 calc R U . . .
C02W C 0.2993(4) 0.7985(4) 0.4397(4) 0.105(2) Uani 1 1 d . . . . .
C02X C 0.7559(6) 0.8451(5) 0.4274(5) 0.131(3) Uani 1 1 d . . . . .
C02Y C -0.0174(4) 0.4434(4) 0.1067(4) 0.102(2) Uani 1 1 d . . . . .
H02Y H -0.033133 0.472078 0.106733 0.123 Uiso 1 1 calc R U . . .
C02Z C 0.7993(6) 1.0272(5) 0.6347(6) 0.144(4) Uani 1 1 d . . . . .
H02Z H 0.837626 1.048066 0.633491 0.173 Uiso 1 1 calc R U . . .
C030 C 0.7153(4) 0.9336(4) 0.6253(4) 0.106(2) Uani 1 1 d . . . . .
H030 H 0.692731 0.890948 0.613107 0.128 Uiso 1 1 calc R U . . .
C031 C 0.8413(4) 0.5903(5) 0.4003(4) 0.106(2) Uani 1 1 d . . . . .
C033 C -0.1959(5) 0.5037(4) -0.1121(4) 0.118(2) Uani 1 1 d . . . . .
H03E H -0.238933 0.495331 -0.117083 0.177 Uiso 1 1 calc R U . . .
H03F H -0.204236 0.478913 -0.151028 0.177 Uiso 1 1 calc R U . . .
H03G H -0.170536 0.546607 -0.103479 0.177 Uiso 1 1 calc R U . . .
C034 C 0.5460(4) 0.7053(5) 0.2073(4) 0.120(3) Uani 1 1 d . . . . .
C035 C 0.3589(4) 0.8094(4) 0.4957(4) 0.104(2) Uani 1 1 d . . . . .
H035 H 0.370764 0.778095 0.499025 0.124 Uiso 1 1 calc R U . . .
C036 C 0.5626(6) 0.1913(5) 0.2408(5) 0.125(3) Uani 1 1 d . . . . .
C037 C 0.0499(4) 0.4571(4) 0.1579(3) 0.0937(19) Uani 1 1 d . . . . .
C038 C 0.6896(4) 0.4918(4) 0.2390(4) 0.0950(19) Uani 1 1 d . . . . .
C039 C 0.6588(5) 0.5019(5) 0.1326(4) 0.115(3) Uani 1 1 d . . . . .
H039 H 0.692058 0.491858 0.134732 0.138 Uiso 1 1 calc R U . . .
C03A C 0.2869(4) 0.6963(4) 0.1035(4) 0.103(2) Uani 1 1 d . . . . .
H03A H 0.300103 0.703794 0.075046 0.123 Uiso 1 1 calc R U . . .
C03B C 0.6477(4) 0.5042(4) 0.1833(3) 0.094(2) Uani 1 1 d . . . . .
C03C C 0.6215(5) 0.5142(5) 0.0808(5) 0.122(3) Uani 1 1 d D . . . .
C03E C 0.9031(5) 0.7558(5) 0.4875(5) 0.133(3) Uani 1 1 d . . . . .
C03F C 0.3299(4) 0.4964(5) 0.0603(4) 0.117(3) Uani 1 1 d . . . . .
C03G C 0.9439(7) 0.8224(5) 0.8555(5) 0.148(4) Uani 1 1 d . . . . .
C03H C 0.4625(4) 0.8738(4) 0.6031(4) 0.097(2) Uani 1 1 d . . . . .
O03I O 0.0940(5) 0.1497(4) 0.0347(3) 0.201(5) Uani 1 1 d . . . . .
C03K C 0.2430(5) 0.3973(5) 0.0453(4) 0.116(3) Uani 1 1 d . . . . .
H03K H 0.268427 0.408938 0.089901 0.139 Uiso 1 1 calc R U . . .
C03L C -0.0357(4) 0.3432(4) 0.0547(4) 0.114(3) Uani 1 1 d . . . . .
H03L H -0.065101 0.304927 0.020790 0.137 Uiso 1 1 calc R U . . .
C03M C 0.5633(4) 0.5378(5) 0.1310(4) 0.112(3) Uani 1 1 d . . . . .
C03N C 0.5740(7) 0.1573(5) 0.2043(6) 0.142(4) Uani 1 1 d . . . . .
H03N H 0.549732 0.114442 0.189115 0.170 Uiso 1 1 calc R U . . .
C03O C 0.8848(5) 0.6579(5) 0.4329(5) 0.115(2) Uani 1 1 d . . . . .
C03P C 0.6592(7) 0.2512(6) 0.2148(6) 0.138(3) Uani 1 1 d . . . . .
H03P H 0.692261 0.271230 0.206659 0.166 Uiso 1 1 calc R U . . .
C03Q C 0.3613(4) 0.6449(4) 0.1428(4) 0.109(2) Uani 1 1 d . . . . .
C03R C 0.3999(4) 0.8654(4) 0.5458(4) 0.110(2) Uani 1 1 d . . . . .
O03S O 0.3430(5) 0.0523(3) 0.1869(4) 0.178(4) Uani 1 1 d . . . . .
C03T C 0.1627(4) 0.5449(4) 0.5604(4) 0.096(2) Uani 1 1 d . . . . .
C03U C 0.6110(5) 0.7666(5) 0.2520(4) 0.132(3) Uani 1 1 d . . . . .
C03V C 0.9073(6) 0.8734(5) 0.6606(5) 0.133(3) Uani 1 1 d . . . . .
C03W C -0.1806(4) 0.4726(4) -0.0217(4) 0.110(2) Uani 1 1 d . . . . .
H03W H -0.222567 0.470677 -0.032760 0.132 Uiso 1 1 calc R U . . .
C03X C -0.0573(4) 0.3864(5) 0.0578(4) 0.117(3) Uani 1 1 d D . . . .
C03Y C 0.9320(5) 0.4699(5) 0.2207(5) 0.148(4) Uani 1 1 d . . . . .
H03B H 0.928256 0.445919 0.246481 0.222 Uiso 1 1 calc R U . . .
H03C H 0.979583 0.495131 0.237029 0.222 Uiso 1 1 calc R U . . .
H03D H 0.908542 0.442783 0.176808 0.222 Uiso 1 1 calc R U . . .
C03Z C 0.2665(5) 0.4360(5) 0.0167(4) 0.113(2) Uani 1 1 d . . . . .
C040 C 0.1824(6) 0.3420(6) 0.0074(5) 0.141(3) Uani 1 1 d . . . . .
C041 C 0.5145(4) 0.5584(4) 0.1301(4) 0.108(2) Uani 1 1 d . . . . .
C042 C 0.3217(8) 0.9005(6) 0.4873(6) 0.180(6) Uani 1 1 d . . . . .
C044 C 0.2312(6) 0.4165(6) -0.0491(5) 0.140(3) Uani 1 1 d . . . . .
H044 H 0.249457 0.440924 -0.067346 0.168 Uiso 1 1 calc R U . . .
C045 C 0.2833(6) 0.8438(6) 0.4380(6) 0.161(4) Uani 1 1 d . . . . .
H045 H 0.243481 0.836719 0.401051 0.193 Uiso 1 1 calc R U . . .
C046 C 0.9295(6) 0.8482(5) 0.7590(4) 0.141(4) Uani 1 1 d . . . . .
H046 H 0.884495 0.816112 0.734959 0.169 Uiso 1 1 calc R U . . .
C047 C 0.9726(7) 0.8593(5) 0.8237(5) 0.170(5) Uani 1 1 d . . . . .
C048 C 0.9098(6) 0.5480(6) 0.1873(5) 0.165(5) Uani 1 1 d . . . . .
H04A H 0.884000 0.569001 0.186858 0.247 Uiso 1 1 calc R U . . .
H04B H 0.892196 0.524190 0.143770 0.247 Uiso 1 1 calc R U . . .
H04C H 0.957260 0.577735 0.208182 0.247 Uiso 1 1 calc R U . . .
C049 C 0.7130(7) 0.8344(5) 0.3586(6) 0.147(4) Uani 1 1 d . . . . .
C04A C 0.6210(9) 0.1847(7) 0.1889(6) 0.168(5) Uani 1 1 d . . . . .
C04B C 0.3835(8) 0.9131(6) 0.5348(7) 0.176(5) Uani 1 1 d . . . . .
H04D H 0.416608 0.954032 0.561182 0.211 Uiso 1 1 calc R U . . .
C04C C 0.9504(6) 0.6873(6) 0.4415(7) 0.166(5) Uani 1 1 d . . . . .
H04E H 0.966550 0.664051 0.427031 0.199 Uiso 1 1 calc R U . . .
C04D C 0.3268(7) 0.0945(6) 0.1905(7) 0.151(4) Uiso 1 1 d . . . . .
C04E C 0.6333(7) 0.8117(9) 0.2276(7) 0.240(10) Uani 1 1 d . . . . .
H04F H 0.604912 0.806544 0.184997 0.288 Uiso 1 1 calc R U . . .
C04F C 0.1465(7) 0.3259(7) -0.0609(5) 0.183(5) Uani 1 1 d . . . . .
H04G H 0.105398 0.289184 -0.087882 0.219 Uiso 1 1 calc R U . . .
C04G C 0.1554(9) 0.1683(7) 0.0819(9) 0.180(5) Uiso 1 1 d . . . . .
C04H C 0.7299(5) 1.0315(5) 0.6703(6) 0.137(3) Uani 1 1 d . . . . .
H04H H 0.717676 1.055852 0.689391 0.165 Uiso 1 1 calc R U . . .
C04J C 0.2469(8) 0.1361(6) 0.1383(8) 0.174(4) Uiso 1 1 d . . . . .
C04K C 0.9652(7) 0.7879(6) 0.4923(9) 0.193(7) Uani 1 1 d . . . . .
H04K H 0.988545 0.830865 0.507848 0.231 Uiso 1 1 calc R U . . .
C04L C -0.0938(5) 0.4879(5) -0.0463(5) 0.135(3) Uani 1 1 d . . . . .
H04I H -0.101968 0.465194 -0.086092 0.203 Uiso 1 1 calc R U . . .
H04J H -0.080015 0.468673 -0.015877 0.203 Uiso 1 1 calc R U . . .
H04L H -0.057997 0.529599 -0.029265 0.203 Uiso 1 1 calc R U . . .
C04M C 0.7777(6) 1.0593(4) 0.6575(7) 0.147(4) Uani 1 1 d . . . . .
C04O C 0.9905(9) 0.7527(8) 0.4727(13) 0.253(11) Uani 1 1 d . . . . .
C04Q C 0.1731(10) 0.3651(9) -0.0877(6) 0.212(8) Uani 1 1 d . . . . .
O04S O 0.2152(8) 0.7384(7) 0.0658(9) 0.156(5) Uiso 0.5 1 d . . P . .
C04U C 0.2843(10) 0.0991(8) 0.1256(10) 0.118(5) Uiso 0.5 1 d . . P A 2
C04W C 0.9531(6) 0.8842(5) 0.7309(5) 0.153(4) Uani 1 1 d . . . . .
C04X C 0.1988(10) 0.1315(8) 0.0750(10) 0.116(5) Uiso 0.5 1 d . . P A 2
O04Y O 0.8159(8) 1.1233(7) 0.6881(8) 0.197(5) Uiso 0.6667 1 d . . P . .
H04Y H 0.810474 1.139062 0.660976 0.295 Uiso 0.6667 1 calc R U P . .
C054 C 1.0395(8) 0.9055(7) 0.8580(6) 0.223(9) Uani 1 1 d . . . . .
H054 H 1.069071 0.913588 0.901338 0.268 Uiso 1 1 calc R U . . .
C058 C 0.7334(7) 0.8753(8) 0.3331(7) 0.225(9) Uani 1 1 d . . . . .
H058 H 0.773145 0.912947 0.360802 0.269 Uiso 1 1 calc R U . . .
C05A C 0.6976(10) 0.8633(7) 0.2676(7) 0.204(7) Uani 1 1 d . . . . .
C05E C 1.0209(9) 0.9318(7) 0.7687(7) 0.262(12) Uani 1 1 d . . . . .
H05E H 1.037804 0.959041 0.751904 0.315 Uiso 1 1 calc R U . . .
C16 C 0.2035(12) 0.0152(9) 0.0871(11) 0.139(6) Uiso 0.5 1 d . . P A 1
H16 H 0.215183 -0.016262 0.085356 0.167 Uiso 0.5 1 calc R U P A 1
C45 C 0.1137(12) 0.0476(9) 0.0384(11) 0.136(6) Uiso 0.5 1 d . . P A 1
H45 H 0.068886 0.036874 0.006694 0.163 Uiso 0.5 1 calc R U P A 1
C50 C 0.1594(10) 0.1045(8) 0.0805(10) 0.117(5) Uiso 0.5 1 d . . P A 1
C51 C 0.2502(9) 0.0751(7) 0.1314(9) 0.108(4) Uiso 0.5 1 d . . P A 1
C39 C 0.1677(15) 0.0849(12) 0.0239(15) 0.170(9) Uiso 0.5 1 d . . P A 2
H39 H 0.124151 0.074241 -0.010351 0.204 Uiso 0.5 1 calc R U P A 2
C41 C 0.2561(12) 0.0497(9) 0.0747(12) 0.140(6) Uiso 0.5 1 d . . P A 2
H41 H 0.270450 0.019931 0.075634 0.168 Uiso 0.5 1 calc R U P A 2
C49 C 0.137(2) 0.0059(16) 0.0449(19) 0.212(12) Uiso 0.5 1 d . . P A 1
H49 H 0.104247 -0.034906 0.017523 0.254 Uiso 0.5 1 calc R U P A 1
C44 C 1.0608(11) 0.9377(12) 0.8288(11) 0.40(2) Uani 1 1 d . . . . .
O24 O -0.1152(9) 0.3626(10) 0.0138(10) 0.155(7) Uiso 0.3333 1 d D . P . .
H24 H -0.134951 0.326580 0.009526 0.232 Uiso 0.3333 1 calc R U P . .
O53 O 0.7157(14) 0.9065(11) 0.2467(14) 0.175(8) Uiso 0.3333 1 d . . P . .
H53 H 0.701531 0.890891 0.208607 0.262 Uiso 0.3333 1 calc R U P . .
C1 C 0.202(2) 0.0471(17) 0.019(2) 0.225(14) Uiso 0.5 1 d . . P A 2
H1 H 0.187424 0.021607 -0.020920 0.270 Uiso 0.5 1 calc R U P A 2
O17 O 0.1410(19) 0.3395(14) -0.145(2) 0.208(11) Uiso 0.3333 1 d . . P . .
O31 O 0.6379(19) 0.1561(16) 0.146(2) 0.225(13) Uiso 0.3333 1 d . . P . .
H31 H 0.631258 0.121405 0.145352 0.338 Uiso 0.3333 1 calc R U P . .
O19 O 0.3183(15) 0.9506(12) 0.4773(15) 0.180(9) Uiso 0.3333 1 d . . P . .
H19 H 0.287406 0.940583 0.439887 0.270 Uiso 0.3333 1 calc R U P . .
O36 O 1.130(2) 0.9765(16) 0.855(2) 0.233(14) Uiso 0.3333 1 d . . P . .
H36 H 1.146258 0.956992 0.844302 0.349 Uiso 0.3333 1 calc R U P . .
O95 O 0.635(2) 0.5337(19) 0.0440(19) 0.271(18) Uiso 0.3333 1 d D . P . .
H95 H 0.621482 0.504515 0.012877 0.407 Uiso 0.3333 1 calc R U P . .
O2 O 0.4137(3) 0.6381(3) 0.0026(3) 0.127(2) Uani 1 1 d G . . B -1
C3 C 0.3564(3) 0.6312(4) -0.0328(3) 0.113(5) Uani 0.5 1 d G . P B -1
H3 H 0.325317 0.616929 -0.020889 0.135 Uiso 0.5 1 d G U P B -1
N4 N 0.3336(4) 0.6426(4) -0.0883(3) 0.123(4) Uani 0.5 1 d G . P B -1
C5 C 0.3789(7) 0.6649(6) -0.1104(4) 0.127(7) Uani 0.5 1 d G . P B -1
H5A H 0.386397 0.705460 -0.110318 0.190 Uiso 0.5 1 d G U P B -1
H5B H 0.358132 0.637301 -0.153366 0.190 Uiso 0.5 1 d G U P B -1
H5C H 0.422051 0.666733 -0.082105 0.190 Uiso 0.5 1 d G U P B -1
C6 C 0.2641(6) 0.6329(9) -0.1274(6) 0.26(2) Uani 0.5 1 d G . P B -1
H6A H 0.246039 0.613515 -0.172101 0.384 Uiso 0.5 1 d G U P B -1
H6B H 0.264435 0.671974 -0.119873 0.384 Uiso 0.5 1 d G U P B -1
H6C H 0.235837 0.606784 -0.115902 0.384 Uiso 0.5 1 d G U P B -1
O1 O -0.0458(5) 0.1418(3) -0.0562(3) 0.197(5) Uani 1 1 d G . . C -1
C4 C -0.0957(5) 0.1438(3) -0.0606(4) 0.166(12) Uani 0.5 1 d G . P C -1
H4 H -0.088519 0.169248 -0.024249 0.199 Uiso 0.5 1 d G U P C -1
N1 N -0.1611(5) 0.1120(4) -0.1139(6) 0.158(7) Uani 0.5 1 d G . P C -1
C7 C -0.1768(5) 0.0712(9) -0.1727(5) 0.225(18) Uani 0.5 1 d G . P C -1
H7A H -0.172596 0.093912 -0.199460 0.338 Uiso 0.5 1 d G U P C -1
H7B H -0.222938 0.037822 -0.195512 0.338 Uiso 0.5 1 d G U P C -1
H7C H -0.145298 0.054791 -0.161971 0.338 Uiso 0.5 1 d G U P C -1
C8 C -0.2174(6) 0.1174(7) -0.1142(11) 0.231(17) Uani 0.5 1 d G . P C -1
H8A H -0.200119 0.146580 -0.073261 0.346 Uiso 0.5 1 d G U P C -1
H8B H -0.250769 0.077860 -0.121852 0.346 Uiso 0.5 1 d G U P C -1
H8C H -0.238477 0.131442 -0.147780 0.346 Uiso 0.5 1 d G U P C -1
O3 O 0.0512(2) 0.6705(3) 0.2200(2) 0.1044(14) Uani 1 1 d G . . D -1
C2 C 0.0612(3) 0.7081(2) 0.1954(2) 0.084(3) Uani 0.5 1 d G . P D -1
H2 H 0.089491 0.749469 0.222760 0.100 Uiso 0.5 1 d G U P D -1
N2 N 0.0349(4) 0.6952(4) 0.1313(3) 0.075(2) Uani 0.5 1 d G . P D -1
C9 C -0.0096(11) 0.6317(4) 0.0852(3) 0.30(3) Uani 0.5 1 d G . P D -1
H9A H 0.017673 0.614956 0.079909 0.455 Uiso 0.5 1 d G U P D -1
H9B H -0.041815 0.630828 0.044500 0.455 Uiso 0.5 1 d G U P D -1
H9C H -0.034075 0.607589 0.100881 0.455 Uiso 0.5 1 d G U P D -1
C10 C 0.0501(6) 0.7436(5) 0.1066(5) 0.121(6) Uani 0.5 1 d G . P D -1
H10A H 0.026530 0.766258 0.108870 0.181 Uiso 0.5 1 d G U P D -1
H10B H 0.035066 0.725366 0.062518 0.181 Uiso 0.5 1 d G U P D -1
H10C H 0.098668 0.771065 0.131978 0.181 Uiso 0.5 1 d G U P D -1
O28 O 1.059(2) 0.7794(17) 0.502(2) 0.238(14) Uiso 0.3333 1 d . . P . .
H02A H 0.446(3) -0.040(4) 0.225(9) 0.357 Uiso 1 1 d D U . . .
H02B H 0.373(6) -0.062(6) 0.171(4) 0.357 Uiso 1 1 d D U . . .
O5 O 0.7002(5) 0.7266(4) 0.5196(5) 0.192(4) Uani 1 1 d . . . E -1
H5D H 0.665030 0.688380 0.481970 0.289 Uiso 1 1 d . U . F -1
H5E H 0.685690 0.723780 0.548650 0.289 Uiso 1 1 d . U . G -1
O6 O 0.6626(3) 0.4839(4) 0.3956(4) 0.175(3) Uani 1 1 d . . . H -1
H6D H 0.622860 0.451340 0.389950 0.262 Uiso 1 1 d . U . I -1
H6E H 0.647900 0.514100 0.384980 0.262 Uiso 1 1 d . U . J -1
O7 O 0.4563(9) 0.2515(4) 0.3652(5) 0.244(6) Uani 1 1 d . . . K -1
H7D H 0.431190 0.259460 0.377120 0.366 Uiso 1 1 d . U . L -1
H7E H 0.506580 0.283900 0.402080 0.366 Uiso 1 1 d . U . M -1
O8 O 0.2536(4) 0.3388(5) 0.2388(4) 0.195(4) Uani 1 1 d . . . N -1
H8D H 0.285870 0.340140 0.270950 0.292 Uiso 1 1 d . U . O -1
H8E H 0.270050 0.386510 0.241080 0.292 Uiso 1 1 d . U . P -1
O9 O 0.2983(3) 0.5851(4) 0.3785(5) 0.182(4) Uani 1 1 d . . . D -1
H9D H 0.327830 0.567410 0.386200 0.273 Uiso 1 1 d . U . Q -1
H9E H 0.328590 0.627410 0.410020 0.273 Uiso 1 1 d . U . R -1
O10 O 0.4572(6) 0.5651(5) 0.2678(4) 0.201(4) Uani 1 1 d . . . S -1
H10D H 0.497530 0.566050 0.301310 0.302 Uiso 1 1 d . U . T -1
H10E H 0.438040 0.577330 0.290380 0.302 Uiso 1 1 d . U . U -1
O11 O 0.9614(4) 0.9912(3) 0.5652(4) 0.147(3) Uani 1 1 d G . . E -1
H11A H 0.984045 0.967023 0.578191 0.6(3) Uiso 1 1 d G . . E -1
H11B H 0.990289 1.030055 0.600832 0.054(12) Uiso 1 1 d G . . E -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
Cu01 Cu02 2.4529(9) . ?
Cu01 O00H 1.974(7) . ?
Cu01 O00J 2.016(6) . ?
Cu01 O00M 2.207(4) . ?
Cu01 O00Q 2.008(5) . ?
Cu01 O00S 2.002(4) 2_666 ?
Cu02 O00E 2.007(6) . ?
Cu02 O00N 1.995(6) . ?
Cu02 O00P 2.005(4) 2_666 ?
Cu02 O00Z 1.991(4) . ?
Cu02 O6 2.250(6) . ?
Cu03 Cu04 2.5037(12) . ?
Cu03 O00F 1.971(5) . ?
Cu03 O00I 1.996(4) . ?
Cu03 O00K 1.982(4) . ?
Cu03 O011 1.977(6) . ?
Cu03 O3 2.196(4) . ?
Cu04 O00D 1.990(4) . ?
Cu04 O00G 1.999(5) . ?
Cu04 O00L 1.989(4) . ?
Cu04 O00Y 1.988(6) . ?
Cu04 O9 2.209(6) . ?
Cu05 Cu06 2.5211(11) . ?
Cu05 O00R 1.974(6) . ?
Cu05 O00T 1.987(5) . ?
Cu05 O00V 1.996(6) . ?
Cu05 O00X 1.988(5) . ?
Cu05 O10 2.198(6) . ?
Cu06 O00U 1.999(6) . ?
Cu06 O00W 2.019(5) . ?
Cu06 O010 2.007(5) . ?
Cu06 O018 2.012(7) . ?
Cu06 O2 2.161(4) . ?
Cu07 Cu09 2.490(2) . ?
Cu07 O014 1.987(6) . ?
Cu07 O017 1.998(7) 2_666 ?
Cu07 O01I 2.011(6) . ?
Cu07 O021 1.979(6) . ?
Cu07 O8 2.200(8) . ?
Cu08 Cu0B 2.5345(16) . ?
Cu08 O00O 1.939(6) 2_666 ?
Cu08 O019 1.964(7) . ?
Cu08 O01A 1.970(6) 2_666 ?
Cu08 O01N 1.977(6) . ?
Cu08 O7 2.159(8) . ?
Cu09 O012 2.012(7) . ?
Cu09 O01G 1.991(7) . ?
Cu09 O026 1.996(8) 2_666 ?
Cu09 O03I 1.971(10) . ?
Cu09 O1 2.201(7) . ?
Cu0A Cu0C 2.5610(17) . ?
Cu0A O016 1.936(7) . ?
Cu0A O01C 1.971(6) . ?
Cu0A O01E 1.968(6) . ?
Cu0A O01F 1.966(7) . ?
Cu0A O5 2.176(8) . ?
Cu0B O013 1.949(7) 2_666 ?
Cu0B O01H 2.038(7) . ?
Cu0B O01K 2.029(7) 2_666 ?
Cu0B O025 2.196(7) . ?
Cu0B O03S 1.980(8) . ?
Cu0C O01B 1.969(7) . ?
Cu0C O01P 1.951(8) . ?
Cu0C O01Q 1.963(8) . ?
Cu0C O01R 1.953(6) . ?
Cu0C O11 2.183(6) . ?
O00D C01Y 1.265(8) . ?
O00E C024 1.225(9) . ?
O00F C020 1.254(8) . ?
O00G C020 1.241(8) . ?
O00H C024 1.283(9) . ?
O00I C01W 1.250(7) . ?
O00J C031 1.278(9) . ?
O00K C01Y 1.262(8) . ?
O00L C01W 1.259(8) . ?
O00M C02A 1.232(8) . ?
O00N C031 1.233(9) . ?
O00O C01X 1.230(10) . ?
O00P C03T 1.245(8) . ?
O00Q C038 1.263(8) . ?
O00R C034 1.246(9) . ?
O00S C03T 1.298(8) . ?
O00T C03Q 1.225(9) . ?
O00U C03F 1.272(9) . ?
O00V C03F 1.256(9) . ?
O00W C03Q 1.266(9) . ?
O00X C041 1.259(9) . ?
O00Y C02E 1.252(11) . ?
O00Z C038 1.294(8) . ?
O010 C041 1.262(9) . ?
O011 C02E 1.246(10) . ?
O012 C02G 1.300(11) . ?
O013 C01X 1.297(11) . ?
O014 C02G 1.249(10) . ?
O016 C02Q 1.274(10) . ?
O017 C03G 1.274(12) . ?
O018 C034 1.244(9) . ?
O019 C04D 1.269(14) . ?
O01A C03H 1.216(9) . ?
O01B C02X 1.255(11) . ?
O01C C03V 1.251(11) . ?
O01E C02X 1.254(10) . ?
O01F C02K 1.258(10) . ?
O01G C02O 1.267(11) . ?
O01H C02R 1.251(10) . ?
O01I C02O 1.295(10) . ?
C01J H01J 0.9300 . ?
C01J C01V 1.399(9) . ?
C01J C027 1.395(9) . ?
O01K C03H 1.281(9) . ?
O01N C02R 1.282(11) . ?
O01O C03W 1.242(10) . ?
O01P C02Q 1.266(10) . ?
O01Q C02K 1.243(11) . ?
O01R C03V 1.293(10) . ?
N01S C02A 1.299(9) . ?
N01S C03Y 1.336(13) . ?
N01S C048 1.487(11) . ?
C01T H01T 0.9300 . ?
C01T C03E 1.330(12) . ?
C01T C03O 1.423(12) . ?
C01U H01U 0.9300 . ?
C01U C01Z 1.366(9) . ?
C01U C02D 1.387(9) . ?
C01V C01W 1.485(9) . ?
C01V C023 1.405(10) . ?
C01X C02N 1.488(13) . ?
C01Y C01Z 1.518(9) . ?
C01Z C028 1.378(9) . ?
C020 C037 1.485(11) . ?
O021 C04G 1.212(17) . ?
C022 C02I 1.423(11) . ?
C022 C02O 1.495(13) . ?
C022 C03L 1.395(12) . ?
C023 H023 0.9300 . ?
C023 C02J 1.370(10) . ?
C024 C02F 1.561(12) . ?
O025 H02A 0.959(3) . ?
O025 H02B 0.958(3) . ?
O026 C03G 1.236(11) . ?
C027 C02L 1.381(9) . ?
C027 C03T 1.490(9) . ?
C028 H028 0.9300 . ?
C028 C02C 1.365(10) . ?
N029 C033 1.470(11) . ?
N029 C03W 1.349(10) . ?
N029 C04L 1.446(11) . ?
C02A H02C 0.9300 . ?
C02B C02K 1.475(14) . ?
C02B C02Z 1.438(13) . ?
C02B C030 1.431(13) . ?
C02C C03A 1.361(11) . ?
C02C O04S 1.299(18) . ?
C02D C03A 1.410(10) . ?
C02D C03Q 1.480(11) . ?
C02E C02W 1.559(13) . ?
C02F C02T 1.391(11) . ?
C02F C03P 1.349(13) . ?
C02G C040 1.480(15) . ?
C02I H02I 0.9300 . ?
C02I C037 1.392(11) . ?
C02J H02J 0.9300 . ?
C02J C02L 1.414(10) . ?
C02L H02L 0.9300 . ?
C02N C030 1.388(13) . ?
C02N C04H 1.354(13) . ?
C02P H02P 0.9300 . ?
C02P C03U 1.360(12) . ?
C02P C049 1.418(14) . ?
C02Q C03E 1.518(15) . ?
C02R C036 1.492(14) . ?
C02S H02S 0.9300 . ?
C02S C03B 1.388(10) . ?
C02S C03M 1.371(10) . ?
C02T H02T 0.9300 . ?
C02T C036 1.423(13) . ?
C02U H02U 0.9300 . ?
C02U C03C 1.417(13) . ?
C02U C03M 1.423(11) . ?
C02W C035 1.397(11) . ?
C02W C045 1.322(14) . ?
C02X C049 1.473(14) . ?
C02Y H02Y 0.9300 . ?
C02Y C037 1.441(10) . ?
C02Y C03X 1.371(13) . ?
C02Z H02Z 0.9300 . ?
C02Z C04M 1.303(16) . ?
C030 H030 0.9300 . ?
C031 C03O 1.474(13) . ?
C033 H03E 0.9600 . ?
C033 H03F 0.9600 . ?
C033 H03G 0.9600 . ?
C034 C03U 1.515(14) . ?
C035 H035 0.9300 . ?
C035 C03R 1.365(12) . ?
C036 C03N 1.346(13) . ?
C038 C03B 1.473(10) . ?
C039 H039 0.9300 . ?
C039 C03B 1.417(10) . ?
C039 C03C 1.367(11) . ?
C03A H03A 0.9300 . ?
C03C O95 1.224(14) . ?
C03E C04K 1.408(15) . ?
C03F C03Z 1.488(13) . ?
C03G C047 1.509(16) . ?
C03H C03R 1.476(12) . ?
O03I C04G 1.279(18) . ?
C03K H03K 0.9300 . ?
C03K C03Z 1.408(12) . ?
C03K C040 1.383(14) . ?
C03L H03L 0.9300 . ?
C03L C03X 1.369(14) . ?
C03M C041 1.471(11) . ?
C03N H03N 0.9300 . ?
C03N C04A 1.385(17) . ?
C03O C04C 1.429(13) . ?
C03P H03P 0.9300 . ?
C03P C04A 1.442(17) . ?
C03R C04B 1.413(15) . ?
O03S C04D 1.258(14) . ?
C03U C04E 1.425(15) . ?
C03V C04W 1.514(14) . ?
C03W H03W 0.9300 . ?
C03X O24 1.183(16) . ?
C03Y H03B 0.9600 . ?
C03Y H03C 0.9600 . ?
C03Y H03D 0.9600 . ?
C03Z C044 1.369(12) . ?
C040 C04F 1.428(15) . ?
C042 C045 1.373(16) . ?
C042 C04B 1.328(17) . ?
C042 O19 1.33(3) . ?
C044 H044 0.9300 . ?
C044 C04Q 1.310(19) . ?
C045 H045 0.9300 . ?
C046 H046 0.9300 . ?
C046 C047 1.391(14) . ?
C046 C04W 1.361(14) . ?
C047 C054 1.371(17) . ?
C048 H04A 0.9600 . ?
C048 H04B 0.9600 . ?
C048 H04C 0.9600 . ?
C049 C058 1.355(14) . ?
C04A O31 1.51(4) . ?
C04B H04D 0.9300 . ?
C04C H04E 0.9300 . ?
C04C C04O 1.423(19) . ?
C04D C04U 1.53(2) . ?
C04D C51 1.62(2) . ?
C04E H04F 0.9300 . ?
C04E C05A 1.385(19) . ?
C04F H04G 0.9300 . ?
C04F C04Q 1.42(2) . ?
C04G C04X 1.69(2) . ?
C04G C50 1.63(2) . ?
C04H H04H 0.9300 . ?
C04H C04M 1.357(16) . ?
C04J C04U 1.61(2) . ?
C04J C04X 1.44(2) . ?
C04J C50 1.74(2) . ?
C04J C51 1.54(2) . ?
C04K H04K 0.9300 . ?
C04K C04O 1.40(2) . ?
C04L H04I 0.9600 . ?
C04L H04J 0.9600 . ?
C04L H04L 0.9600 . ?
C04M O04Y 1.392(17) . ?
C04O O28 1.34(4) . ?
C04Q O17 1.19(4) . ?
C04U C41 1.32(3) . ?
C04W C05E 1.396(17) . ?
C04X C39 1.27(3) . ?
O04Y H04Y 0.8200 . ?
C054 H054 0.9300 . ?
C054 C44 1.30(2) . ?
C058 H058 0.9300 . ?
C058 C05A 1.386(18) . ?
C05A O53 1.30(3) . ?
C05E H05E 0.9300 . ?
C05E C44 1.32(2) . ?
C16 H16 0.9300 . ?
C16 C51 1.38(3) . ?
C16 C49 1.40(4) . ?
C45 H45 0.9300 . ?
C45 C50 1.32(3) . ?
C45 C49 1.36(4) . ?
C39 H39 0.9300 . ?
C39 C1 1.51(4) . ?
C41 H41 0.9300 . ?
C41 C1 1.39(4) . ?
C49 H49 0.9300 . ?
C44 O36 1.40(4) . ?
O24 H24 0.8200 . ?
O53 H53 0.8200 . ?
C1 H1 0.9300 . ?
O31 H31 0.8200 . ?
O19 H19 0.8200 . ?
O36 H36 0.8200 . ?
O95 H95 0.8200 . ?
O2 C3 1.2167 . ?
C3 H3 0.9297 . ?
C3 N4 1.3640 . ?
N4 C5 1.4532 . ?
N4 C6 1.4502 . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9594 . ?
C5 H5C 0.9604 . ?
C6 H6A 0.9591 . ?
C6 H6B 0.9597 . ?
C6 H6C 0.9607 . ?
O1 C4 1.2164 . ?
C4 H4 0.9298 . ?
C4 N1 1.3625 . ?
N1 C7 1.4529 . ?
N1 C8 1.4505 . ?
C7 H7A 0.9594 . ?
C7 H7B 0.9605 . ?
C7 H7C 0.9606 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9606 . ?
O3 C2 1.2152 . ?
C2 H2 0.9296 . ?
C2 N2 1.3620 . ?
N2 C9 1.4534 . ?
N2 C10 1.4514 . ?
C9 H9A 0.9597 . ?
C9 H9B 0.9606 . ?
C9 H9C 0.9591 . ?
C10 H10A 0.9593 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9599 . ?
O5 H5D 0.9768 . ?
O5 H5E 0.9513 . ?
O6 H6D 0.9652 . ?
O6 H6E 0.9674 . ?
O7 H7D 0.8731 . ?
O7 H7E 1.0399 . ?
O8 H8D 0.8249 . ?
O8 H8E 1.0954 . ?
O9 H9D 0.9461 . ?
O9 H9E 0.9755 . ?
O10 H10D 0.9616 . ?
O10 H10E 0.9686 . ?
O11 H11A 0.9582 . ?
O11 H11B 0.9584 . ?

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
O00H Cu01 Cu02 87.40(14) . . ?
O00H Cu01 O00J 174.66(19) . . ?
O00H Cu01 O00M 94.3(2) . . ?
O00H Cu01 O00Q 90.6(2) . . ?
O00H Cu01 O00S 89.1(2) . 2_666 ?
O00J Cu01 Cu02 87.36(15) . . ?
O00J Cu01 O00M 91.0(2) . . ?
O00M Cu01 Cu02 176.44(12) . . ?
O00Q Cu01 Cu02 86.95(13) . . ?
O00Q Cu01 O00J 90.2(2) . . ?
O00Q Cu01 O00M 89.92(17) . . ?
O00S Cu01 Cu02 87.39(12) 2_666 . ?
O00S Cu01 O00J 89.7(2) 2_666 . ?
O00S Cu01 O00M 95.74(17) 2_666 . ?
O00S Cu01 O00Q 174.34(17) 2_666 . ?
O00E Cu02 Cu01 86.60(15) . . ?
O00E Cu02 O6 96.2(3) . . ?
O00N Cu02 Cu01 86.60(14) . . ?
O00N Cu02 O00E 173.2(2) . . ?
O00N Cu02 O00P 90.2(2) . 2_666 ?
O00N Cu02 O6 90.6(3) . . ?
O00P Cu02 Cu01 87.48(13) 2_666 . ?
O00P Cu02 O00E 89.0(2) 2_666 . ?
O00P Cu02 O6 93.7(3) 2_666 . ?
O00Z Cu02 Cu01 87.73(13) . . ?
O00Z Cu02 O00E 90.6(2) . . ?
O00Z Cu02 O00N 89.6(2) . . ?
O00Z Cu02 O00P 175.21(18) . 2_666 ?
O00Z Cu02 O6 91.0(3) . . ?
O6 Cu02 Cu01 176.9(3) . . ?
O00F Cu03 Cu04 85.56(15) . . ?
O00F Cu03 O00I 89.4(2) . . ?
O00F Cu03 O00K 90.2(2) . . ?
O00F Cu03 O011 172.3(2) . . ?
O00F Cu03 O3 93.9(2) . . ?
O00I Cu03 Cu04 86.65(13) . . ?
O00I Cu03 O3 95.75(16) . . ?
O00K Cu03 Cu04 85.95(14) . . ?
O00K Cu03 O00I 172.60(18) . . ?
O00K Cu03 O3 91.65(17) . . ?
O011 Cu03 Cu04 86.79(16) . . ?
O011 Cu03 O00I 89.4(2) . . ?
O011 Cu03 O00K 89.9(2) . . ?
O011 Cu03 O3 93.8(2) . . ?
O3 Cu03 Cu04 177.54(11) . . ?
O00D Cu04 Cu03 86.56(13) . . ?
O00D Cu04 O00G 88.2(2) . . ?
O00D Cu04 O9 96.3(3) . . ?
O00G Cu04 Cu03 86.25(15) . . ?
O00G Cu04 O9 95.2(3) . . ?
O00L Cu04 Cu03 85.46(13) . . ?
O00L Cu04 O00D 172.00(18) . . ?
O00L Cu04 O00G 90.8(2) . . ?
O00L Cu04 O9 91.7(3) . . ?
O00Y Cu04 Cu03 86.28(17) . . ?
O00Y Cu04 O00D 91.2(2) . . ?
O00Y Cu04 O00G 172.5(2) . . ?
O00Y Cu04 O00L 88.8(2) . . ?
O00Y Cu04 O9 92.3(3) . . ?
O9 Cu04 Cu03 176.9(3) . . ?
O00R Cu05 Cu06 85.06(15) . . ?
O00R Cu05 O00T 91.4(2) . . ?
O00R Cu05 O00V 170.2(2) . . ?
O00R Cu05 O00X 88.7(3) . . ?
O00R Cu05 O10 95.7(3) . . ?
O00T Cu05 Cu06 86.31(13) . . ?
O00T Cu05 O00V 88.9(2) . . ?
O00T Cu05 O00X 173.06(17) . . ?
O00T Cu05 O10 92.5(3) . . ?
O00V Cu05 Cu06 85.19(15) . . ?
O00V Cu05 O10 94.1(3) . . ?
O00X Cu05 Cu06 86.79(12) . . ?
O00X Cu05 O00V 89.7(3) . . ?
O00X Cu05 O10 94.4(3) . . ?
O10 Cu05 Cu06 178.6(3) . . ?
O00U Cu06 Cu05 86.99(15) . . ?
O00U Cu06 O00W 90.0(2) . . ?
O00U Cu06 O010 88.7(2) . . ?
O00U Cu06 O018 173.6(2) . . ?
O00U Cu06 O2 92.4(2) . . ?
O00W Cu06 Cu05 85.33(12) . . ?
O00W Cu06 O2 93.5(2) . . ?
O010 Cu06 Cu05 85.67(13) . . ?
O010 Cu06 O00W 170.96(18) . . ?
O010 Cu06 O018 90.7(3) . . ?
O010 Cu06 O2 95.5(2) . . ?
O018 Cu06 Cu05 86.58(16) . . ?
O018 Cu06 O00W 89.6(3) . . ?
O018 Cu06 O2 94.1(2) . . ?
O2 Cu06 Cu05 178.63(17) . . ?
O014 Cu07 Cu09 86.55(17) . . ?
O014 Cu07 O017 173.4(3) . 2_666 ?
O014 Cu07 O01I 88.6(3) . . ?
O014 Cu07 O8 93.1(3) . . ?
O017 Cu07 Cu09 86.84(19) 2_666 . ?
O017 Cu07 O01I 91.1(3) 2_666 . ?
O017 Cu07 O8 93.5(3) 2_666 . ?
O01I Cu07 Cu09 87.73(15) . . ?
O01I Cu07 O8 89.7(3) . . ?
O021 Cu07 Cu09 86.4(2) . . ?
O021 Cu07 O014 91.1(3) . . ?
O021 Cu07 O017 88.6(3) . 2_666 ?
O021 Cu07 O01I 174.2(2) . . ?
O021 Cu07 O8 96.2(3) . . ?
O8 Cu07 Cu09 177.4(3) . . ?
O00O Cu08 Cu0B 85.53(18) 2_666 . ?
O00O Cu08 O019 89.4(3) 2_666 . ?
O00O Cu08 O01A 91.7(3) 2_666 2_666 ?
O00O Cu08 O01N 171.9(3) 2_666 . ?
O00O Cu08 O7 95.1(4) 2_666 . ?
O019 Cu08 Cu0B 85.37(18) . . ?
O019 Cu08 O01A 171.0(3) . 2_666 ?
O019 Cu08 O01N 89.1(3) . . ?
O019 Cu08 O7 93.0(4) . . ?
O01A Cu08 Cu0B 85.75(19) 2_666 . ?
O01A Cu08 O01N 88.6(3) 2_666 . ?
O01A Cu08 O7 95.9(4) 2_666 . ?
O01N Cu08 Cu0B 86.46(18) . . ?
O01N Cu08 O7 92.8(4) . . ?
O7 Cu08 Cu0B 178.2(3) . . ?
O012 Cu09 Cu07 86.78(19) . . ?
O012 Cu09 O1 94.9(3) . . ?
O01G Cu09 Cu07 86.92(16) . . ?
O01G Cu09 O012 90.5(3) . . ?
O01G Cu09 O026 89.5(3) . 2_666 ?
O01G Cu09 O1 91.2(3) . . ?
O026 Cu09 Cu07 86.00(19) 2_666 . ?
O026 Cu09 O012 172.8(3) 2_666 . ?
O026 Cu09 O1 92.3(3) 2_666 . ?
O03I Cu09 Cu07 86.8(2) . . ?
O03I Cu09 O012 89.7(4) . . ?
O03I Cu09 O01G 173.6(3) . . ?
O03I Cu09 O026 89.5(4) . 2_666 ?
O03I Cu09 O1 95.1(4) . . ?
O1 Cu09 Cu07 177.5(3) . . ?
O016 Cu0A Cu0C 84.99(17) . . ?
O016 Cu0A O01C 90.6(3) . . ?
O016 Cu0A O01E 88.4(3) . . ?
O016 Cu0A O01F 170.3(2) . . ?
O016 Cu0A O5 94.9(3) . . ?
O01C Cu0A Cu0C 85.70(17) . . ?
O01C Cu0A O5 96.6(3) . . ?
O01E Cu0A Cu0C 84.16(17) . . ?
O01E Cu0A O01C 169.9(2) . . ?
O01E Cu0A O5 93.5(3) . . ?
O01F Cu0A Cu0C 85.37(18) . . ?
O01F Cu0A O01C 89.7(3) . . ?
O01F Cu0A O01E 89.7(3) . . ?
O01F Cu0A O5 94.7(3) . . ?
O5 Cu0A Cu0C 177.7(3) . . ?
O013 Cu0B Cu08 85.7(2) 2_666 . ?
O013 Cu0B O01H 171.0(3) 2_666 . ?
O013 Cu0B O01K 90.4(3) 2_666 2_666 ?
O013 Cu0B O025 99.1(3) 2_666 . ?
O013 Cu0B O03S 90.3(4) 2_666 . ?
O01H Cu0B Cu08 85.37(18) . . ?
O01H Cu0B O025 89.9(3) . . ?
O01K Cu0B Cu08 84.93(19) 2_666 . ?
O01K Cu0B O01H 88.8(3) 2_666 . ?
O01K Cu0B O025 95.5(3) 2_666 . ?
O025 Cu0B Cu08 175.3(2) . . ?
O03S Cu0B Cu08 86.5(2) . . ?
O03S Cu0B O01H 89.2(4) . . ?
O03S Cu0B O01K 171.3(3) . 2_666 ?
O03S Cu0B O025 92.9(3) . . ?
O01B Cu0C Cu0A 85.8(2) . . ?
O01B Cu0C O11 94.3(3) . . ?
O01P Cu0C Cu0A 85.22(19) . . ?
O01P Cu0C O01B 90.8(3) . . ?
O01P Cu0C O01Q 170.1(3) . . ?
O01P Cu0C O01R 87.6(3) . . ?
O01P Cu0C O11 93.0(3) . . ?
O01Q Cu0C Cu0A 85.21(17) . . ?
O01Q Cu0C O01B 91.0(3) . . ?
O01Q Cu0C O11 96.6(3) . . ?
O01R Cu0C Cu0A 85.89(18) . . ?
O01R Cu0C O01B 171.6(2) . . ?
O01R Cu0C O01Q 89.2(3) . . ?
O01R Cu0C O11 94.0(3) . . ?
O11 Cu0C Cu0A 178.2(3) . . ?
C01Y O00D Cu04 120.4(4) . . ?
C024 O00E Cu02 119.6(5) . . ?
C020 O00F Cu03 122.2(4) . . ?
C020 O00G Cu04 120.2(5) . . ?
C024 O00H Cu01 119.2(5) . . ?
C01W O00I Cu03 120.3(4) . . ?
C031 O00J Cu01 118.3(5) . . ?
C01Y O00K Cu03 121.4(4) . . ?
C01W O00L Cu04 121.8(4) . . ?
C02A O00M Cu01 117.6(5) . . ?
C031 O00N Cu02 121.2(6) . . ?
C01X O00O Cu08 123.2(6) . 2_666 ?
C03T O00P Cu02 119.6(4) . 2_666 ?
C038 O00Q Cu01 120.5(4) . . ?
C034 O00R Cu05 122.1(5) . . ?
C03T O00S Cu01 118.6(4) . 2_666 ?
C03Q O00T Cu05 121.3(5) . . ?
C03F O00U Cu06 119.8(6) . . ?
C03F O00V Cu05 122.3(6) . . ?
C03Q O00W Cu06 119.8(5) . . ?
C041 O00X Cu05 119.8(5) . . ?
C02E O00Y Cu04 118.2(6) . . ?
C038 O00Z Cu02 119.8(4) . . ?
C041 O010 Cu06 119.9(5) . . ?
C02E O011 Cu03 118.4(6) . . ?
C02G O012 Cu09 119.0(6) . . ?
C01X O013 Cu0B 121.0(6) . 2_666 ?
C02G O014 Cu07 121.9(7) . . ?
C02Q O016 Cu0A 123.7(6) . . ?
C03G O017 Cu07 119.2(6) . 2_666 ?
C034 O018 Cu06 118.4(6) . . ?
C04D O019 Cu08 121.5(8) . . ?
C03H O01A Cu08 124.2(6) . 2_666 ?
C02X O01B Cu0C 121.9(5) . . ?
C03V O01C Cu0A 121.0(5) . . ?
C02X O01E Cu0A 123.9(6) . . ?
C02K O01F Cu0A 120.7(7) . . ?
C02O O01G Cu09 119.9(6) . . ?
C02R O01H Cu0B 120.7(6) . . ?
C02O O01I Cu07 117.3(6) . . ?
C01V C01J H01J 119.4 . . ?
C027 C01J H01J 119.4 . . ?
C027 C01J C01V 121.3(6) . . ?
C03H O01K Cu0B 120.5(6) . 2_666 ?
C02R O01N Cu08 121.8(5) . . ?
C02Q O01P Cu0C 122.7(6) . . ?
C02K O01Q Cu0C 121.4(7) . . ?
C03V O01R Cu0C 120.7(6) . . ?
C02A N01S C03Y 125.5(8) . . ?
C02A N01S C048 120.4(9) . . ?
C03Y N01S C048 114.1(8) . . ?
C03E C01T H01T 120.0 . . ?
C03E C01T C03O 119.9(9) . . ?
C03O C01T H01T 120.0 . . ?
C01Z C01U H01U 119.7 . . ?
C01Z C01U C02D 120.6(6) . . ?
C02D C01U H01U 119.7 . . ?
C01J C01V C01W 120.5(6) . . ?
C01J C01V C023 118.5(6) . . ?
C023 C01V C01W 121.0(5) . . ?
O00I C01W O00L 125.5(6) . . ?
O00I C01W C01V 117.3(6) . . ?
O00L C01W C01V 117.2(5) . . ?
O00O C01X O013 124.4(8) . . ?
O00O C01X C02N 119.7(9) . . ?
O013 C01X C02N 115.9(8) . . ?
O00D C01Y C01Z 116.0(6) . . ?
O00K C01Y O00D 125.5(6) . . ?
O00K C01Y C01Z 118.4(6) . . ?
C01U C01Z C01Y 120.4(6) . . ?
C01U C01Z C028 120.4(6) . . ?
C028 C01Z C01Y 119.2(6) . . ?
O00F C020 C037 117.7(6) . . ?
O00G C020 O00F 125.7(7) . . ?
O00G C020 C037 116.6(7) . . ?
C04G O021 Cu07 119.2(9) . . ?
C02I C022 C02O 119.1(7) . . ?
C03L C022 C02I 118.6(8) . . ?
C03L C022 C02O 122.3(8) . . ?
C01V C023 H023 119.7 . . ?
C02J C023 C01V 120.7(6) . . ?
C02J C023 H023 119.7 . . ?
O00E C024 O00H 126.9(8) . . ?
O00E C024 C02F 117.1(7) . . ?
O00H C024 C02F 115.9(7) . . ?
Cu0B O025 H02A 123(7) . . ?
Cu0B O025 H02B 131(8) . . ?
H02A O025 H02B 104.4(7) . . ?
C03G O026 Cu09 121.0(8) . 2_666 ?
C01J C027 C03T 119.1(6) . . ?
C02L C027 C01J 118.9(6) . . ?
C02L C027 C03T 121.9(5) . . ?
C01Z C028 H028 120.1 . . ?
C02C C028 C01Z 119.7(7) . . ?
C02C C028 H028 120.1 . . ?
C03W N029 C033 118.2(7) . . ?
C03W N029 C04L 121.1(7) . . ?
C04L N029 C033 120.6(7) . . ?
O00M C02A N01S 122.7(9) . . ?
O00M C02A H02C 118.7 . . ?
N01S C02A H02C 118.7 . . ?
C02Z C02B C02K 123.4(9) . . ?
C030 C02B C02K 121.7(8) . . ?
C030 C02B C02Z 114.5(10) . . ?
C03A C02C C028 121.0(7) . . ?
O04S C02C C028 119.5(10) . . ?
O04S C02C C03A 119.3(10) . . ?
C01U C02D C03A 118.2(6) . . ?
C01U C02D C03Q 119.2(6) . . ?
C03A C02D C03Q 122.6(6) . . ?
O00Y C02E C02W 114.4(8) . . ?
O011 C02E O00Y 130.1(10) . . ?
O011 C02E C02W 115.4(9) . . ?
C02T C02F C024 115.5(8) . . ?
C03P C02F C024 121.1(8) . . ?
C03P C02F C02T 123.1(9) . . ?
O012 C02G C040 117.5(8) . . ?
O014 C02G O012 124.9(10) . . ?
O014 C02G C040 117.6(9) . . ?
C022 C02I H02I 119.9 . . ?
C037 C02I C022 120.3(7) . . ?
C037 C02I H02I 119.9 . . ?
C023 C02J H02J 120.1 . . ?
C023 C02J C02L 119.9(6) . . ?
C02L C02J H02J 120.1 . . ?
O01F C02K C02B 115.8(8) . . ?
O01Q C02K O01F 127.0(11) . . ?
O01Q C02K C02B 117.2(8) . . ?
C027 C02L C02J 120.5(6) . . ?
C027 C02L H02L 119.8 . . ?
C02J C02L H02L 119.8 . . ?
C030 C02N C01X 118.4(8) . . ?
C04H C02N C01X 123.4(10) . . ?
C04H C02N C030 118.2(9) . . ?
O01G C02O O01I 128.0(10) . . ?
O01G C02O C022 116.2(8) . . ?
O01I C02O C022 115.8(9) . . ?
C03U C02P H02P 119.1 . . ?
C03U C02P C049 121.7(9) . . ?
C049 C02P H02P 119.1 . . ?
O016 C02Q C03E 116.5(8) . . ?
O01P C02Q O016 123.0(10) . . ?
O01P C02Q C03E 120.4(8) . . ?
O01H C02R O01N 125.2(9) . . ?
O01H C02R C036 116.6(10) . . ?
O01N C02R C036 118.2(8) . . ?
C03B C02S H02S 118.4 . . ?
C03M C02S H02S 118.4 . . ?
C03M C02S C03B 123.3(7) . . ?
C02F C02T H02T 121.8 . . ?
C02F C02T C036 116.4(9) . . ?
C036 C02T H02T 121.8 . . ?
C03C C02U H02U 119.7 . . ?
C03C C02U C03M 120.5(7) . . ?
C03M C02U H02U 119.7 . . ?
C035 C02W C02E 119.8(8) . . ?
C045 C02W C02E 122.6(8) . . ?
C045 C02W C035 117.3(9) . . ?
O01B C02X C049 117.8(8) . . ?
O01E C02X O01B 124.1(8) . . ?
O01E C02X C049 118.1(9) . . ?
C037 C02Y H02Y 121.3 . . ?
C03X C02Y H02Y 121.3 . . ?
C03X C02Y C037 117.5(8) . . ?
C02B C02Z H02Z 118.8 . . ?
C04M C02Z C02B 122.4(11) . . ?
C04M C02Z H02Z 118.8 . . ?
C02B C030 H030 119.5 . . ?
C02N C030 C02B 120.9(8) . . ?
C02N C030 H030 119.5 . . ?
O00J C031 C03O 115.2(7) . . ?
O00N C031 O00J 126.4(9) . . ?
O00N C031 C03O 118.2(8) . . ?
N029 C033 H03E 109.5 . . ?
N029 C033 H03F 109.5 . . ?
N029 C033 H03G 109.5 . . ?
H03E C033 H03F 109.5 . . ?
H03E C033 H03G 109.5 . . ?
H03F C033 H03G 109.5 . . ?
O00R C034 C03U 116.1(7) . . ?
O018 C034 O00R 127.4(9) . . ?
O018 C034 C03U 116.3(7) . . ?
C02W C035 H035 119.5 . . ?
C03R C035 C02W 121.0(8) . . ?
C03R C035 H035 119.5 . . ?
C02T C036 C02R 117.4(9) . . ?
C03N C036 C02R 120.8(9) . . ?
C03N C036 C02T 121.7(9) . . ?
C02I C037 C020 121.2(7) . . ?
C02I C037 C02Y 119.9(8) . . ?
C02Y C037 C020 118.8(7) . . ?
O00Q C038 O00Z 124.9(6) . . ?
O00Q C038 C03B 118.6(6) . . ?
O00Z C038 C03B 116.5(6) . . ?
C03B C039 H039 119.3 . . ?
C03C C039 H039 119.3 . . ?
C03C C039 C03B 121.4(7) . . ?
C02C C03A C02D 120.0(6) . . ?
C02C C03A H03A 120.0 . . ?
C02D C03A H03A 120.0 . . ?
C02S C03B C038 122.1(6) . . ?
C02S C03B C039 117.9(6) . . ?
C039 C03B C038 119.9(6) . . ?
C039 C03C C02U 119.0(7) . . ?
O95 C03C C02U 104(2) . . ?
O95 C03C C039 132(3) . . ?
C01T C03E C02Q 120.4(9) . . ?
C01T C03E C04K 123.9(12) . . ?
C04K C03E C02Q 115.3(10) . . ?
O00U C03F C03Z 116.0(7) . . ?
O00V C03F O00U 125.7(10) . . ?
O00V C03F C03Z 118.3(7) . . ?
O017 C03G C047 116.3(8) . . ?
O026 C03G O017 126.6(10) . . ?
O026 C03G C047 117.1(10) . . ?
O01A C03H O01K 124.6(8) . . ?
O01A C03H C03R 120.9(8) . . ?
O01K C03H C03R 114.5(8) . . ?
C04G O03I Cu09 117.8(9) . . ?
C03Z C03K H03K 119.9 . . ?
C040 C03K H03K 119.9 . . ?
C040 C03K C03Z 120.3(8) . . ?
C022 C03L H03L 119.9 . . ?
C03X C03L C022 120.3(9) . . ?
C03X C03L H03L 119.9 . . ?
C02S C03M C02U 117.7(7) . . ?
C02S C03M C041 121.9(7) . . ?
C02U C03M C041 120.4(7) . . ?
C036 C03N H03N 119.2 . . ?
C036 C03N C04A 121.5(10) . . ?
C04A C03N H03N 119.2 . . ?
C01T C03O C031 120.7(7) . . ?
C01T C03O C04C 118.6(9) . . ?
C04C C03O C031 120.5(9) . . ?
C02F C03P H03P 120.3 . . ?
C02F C03P C04A 119.4(10) . . ?
C04A C03P H03P 120.3 . . ?
O00T C03Q O00W 127.1(8) . . ?
O00T C03Q C02D 117.2(6) . . ?
O00W C03Q C02D 115.7(7) . . ?
C035 C03R C03H 118.0(8) . . ?
C035 C03R C04B 116.6(9) . . ?
C04B C03R C03H 124.9(10) . . ?
C04D O03S Cu0B 119.7(8) . . ?
O00P C03T O00S 126.8(7) . . ?
O00P C03T C027 118.7(6) . . ?
O00S C03T C027 114.5(6) . . ?
C02P C03U C034 120.3(8) . . ?
C02P C03U C04E 118.6(11) . . ?
C04E C03U C034 121.0(9) . . ?
O01C C03V O01R 126.7(9) . . ?
O01C C03V C04W 117.6(8) . . ?
O01R C03V C04W 115.7(9) . . ?
O01O C03W N029 123.2(8) . . ?
O01O C03W H03W 118.4 . . ?
N029 C03W H03W 118.4 . . ?
C03L C03X C02Y 123.4(8) . . ?
O24 C03X C02Y 130.2(16) . . ?
O24 C03X C03L 106.3(15) . . ?
N01S C03Y H03B 109.5 . . ?
N01S C03Y H03C 109.5 . . ?
N01S C03Y H03D 109.5 . . ?
H03B C03Y H03C 109.5 . . ?
H03B C03Y H03D 109.5 . . ?
H03C C03Y H03D 109.5 . . ?
C03K C03Z C03F 117.7(7) . . ?
C044 C03Z C03F 122.8(9) . . ?
C044 C03Z C03K 119.4(10) . . ?
C03K C040 C02G 120.8(9) . . ?
C03K C040 C04F 117.3(10) . . ?
C04F C040 C02G 121.9(11) . . ?
O00X C041 O010 127.3(7) . . ?
O00X C041 C03M 115.6(6) . . ?
O010 C041 C03M 117.1(7) . . ?
C04B C042 C045 116.6(11) . . ?
C04B C042 O19 113.0(19) . . ?
O19 C042 C045 122.1(17) . . ?
C03Z C044 H044 118.4 . . ?
C04Q C044 C03Z 123.1(11) . . ?
C04Q C044 H044 118.4 . . ?
C02W C045 C042 124.3(11) . . ?
C02W C045 H045 117.9 . . ?
C042 C045 H045 117.9 . . ?
C047 C046 H046 120.0 . . ?
C04W C046 H046 120.0 . . ?
C04W C046 C047 120.0(10) . . ?
C046 C047 C03G 119.2(11) . . ?
C054 C047 C03G 121.4(10) . . ?
C054 C047 C046 119.4(11) . . ?
N01S C048 H04A 109.5 . . ?
N01S C048 H04B 109.5 . . ?
N01S C048 H04C 109.5 . . ?
H04A C048 H04B 109.5 . . ?
H04A C048 H04C 109.5 . . ?
H04B C048 H04C 109.5 . . ?
C02P C049 C02X 120.4(8) . . ?
C058 C049 C02P 117.7(11) . . ?
C058 C049 C02X 121.7(11) . . ?
C03N C04A C03P 117.8(10) . . ?
C03N C04A O31 130.3(18) . . ?
C03P C04A O31 111.8(17) . . ?
C03R C04B H04D 119.5 . . ?
C042 C04B C03R 121.1(12) . . ?
C042 C04B H04D 119.5 . . ?
C03O C04C H04E 120.6 . . ?
C04O C04C C03O 118.8(11) . . ?
C04O C04C H04E 120.6 . . ?
O019 C04D C04U 112.7(12) . . ?
O019 C04D C51 119.6(12) . . ?
O03S C04D O019 126.4(13) . . ?
O03S C04D C04U 114.9(13) . . ?
O03S C04D C51 113.5(12) . . ?
C03U C04E H04F 120.1 . . ?
C05A C04E C03U 119.7(11) . . ?
C05A C04E H04F 120.1 . . ?
C040 C04F H04G 119.7 . . ?
C04Q C04F C040 120.6(13) . . ?
C04Q C04F H04G 119.7 . . ?
O021 C04G O03I 129.8(15) . . ?
O021 C04G C04X 110.7(14) . . ?
O021 C04G C50 121.3(16) . . ?
O03I C04G C04X 119.1(15) . . ?
O03I C04G C50 103.0(13) . . ?
C02N C04H H04H 118.6 . . ?
C02N C04H C04M 122.8(12) . . ?
C04M C04H H04H 118.6 . . ?
C04X C04J C04U 104.4(14) . . ?
C51 C04J C50 97.4(11) . . ?
C03E C04K H04K 121.3 . . ?
C04O C04K C03E 117.3(12) . . ?
C04O C04K H04K 121.3 . . ?
N029 C04L H04I 109.5 . . ?
N029 C04L H04J 109.5 . . ?
N029 C04L H04L 109.5 . . ?
H04I C04L H04J 109.5 . . ?
H04I C04L H04L 109.5 . . ?
H04J C04L H04L 109.5 . . ?
C02Z C04M C04H 120.1(9) . . ?
C02Z C04M O04Y 121.5(12) . . ?
C04H C04M O04Y 115.3(14) . . ?
C04K C04O C04C 120.7(11) . . ?
O28 C04O C04C 120(2) . . ?
O28 C04O C04K 116(2) . . ?
C044 C04Q C04F 119.1(11) . . ?
O17 C04Q C044 130(2) . . ?
O17 C04Q C04F 110(2) . . ?
C04D C04U C04J 105.0(15) . . ?
C41 C04U C04D 114.4(17) . . ?
C41 C04U C04J 126.5(19) . . ?
C046 C04W C03V 121.3(10) . . ?
C046 C04W C05E 118.1(10) . . ?
C05E C04W C03V 120.6(10) . . ?
C04J C04X C04G 108.9(15) . . ?
C39 C04X C04G 118(2) . . ?
C39 C04X C04J 124(2) . . ?
C04M O04Y H04Y 109.5 . . ?
C047 C054 H054 120.6 . . ?
C44 C054 C047 118.8(13) . . ?
C44 C054 H054 120.6 . . ?
C049 C058 H058 118.6 . . ?
C049 C058 C05A 122.8(13) . . ?
C05A C058 H058 118.6 . . ?
C04E C05A C058 118.5(12) . . ?
O53 C05A C04E 119.5(17) . . ?
O53 C05A C058 119.9(18) . . ?
C04W C05E H05E 120.4 . . ?
C44 C05E C04W 119.2(13) . . ?
C44 C05E H05E 120.4 . . ?
C51 C16 H16 122.7 . . ?
C51 C16 C49 115(2) . . ?
C49 C16 H16 122.7 . . ?
C50 C45 H45 122.6 . . ?
C50 C45 C49 115(3) . . ?
C49 C45 H45 122.6 . . ?
C04G C50 C04J 98.7(12) . . ?
C45 C50 C04G 129.4(19) . . ?
C45 C50 C04J 130.4(17) . . ?
C04J C51 C04D 104.4(12) . . ?
C16 C51 C04D 122.9(16) . . ?
C16 C51 C04J 132.7(18) . . ?
C04X C39 H39 120.4 . . ?
C04X C39 C1 119(3) . . ?
C1 C39 H39 120.4 . . ?
C04U C41 H41 123.8 . . ?
C04U C41 C1 112(3) . . ?
C1 C41 H41 123.8 . . ?
C16 C49 H49 115.3 . . ?
C45 C49 C16 129(3) . . ?
C45 C49 H49 115.3 . . ?
C054 C44 C05E 124.2(16) . . ?
C054 C44 O36 123(2) . . ?
C05E C44 O36 113(2) . . ?
C03X O24 H24 109.5 . . ?
C05A O53 H53 109.5 . . ?
C39 C1 H1 119.5 . . ?
C41 C1 C39 121(4) . . ?
C41 C1 H1 119.5 . . ?
C04A O31 H31 109.5 . . ?
C042 O19 H19 109.5 . . ?
C44 O36 H36 109.5 . . ?
C03C O95 H95 109.5 . . ?
C3 O2 Cu06 114.6(4) . . ?
O2 C3 H3 117.0 . . ?
O2 C3 N4 125.9 . . ?
N4 C3 H3 117.1 . . ?
C3 N4 C5 120.6 . . ?
C3 N4 C6 121.7 . . ?
C6 N4 C5 117.7 . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.4 . . ?
N4 C5 H5C 109.4 . . ?
H5A C5 H5B 109.6 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.6 . . ?
H6A C6 H6C 109.4 . . ?
H6B C6 H6C 109.4 . . ?
C4 O1 Cu09 115.0(6) . . ?
O1 C4 H4 117.0 . . ?
O1 C4 N1 125.9 . . ?
N1 C4 H4 117.1 . . ?
C4 N1 C7 120.6 . . ?
C4 N1 C8 121.7 . . ?
C8 N1 C7 117.7 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.4 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.6 . . ?
H7B C7 H7C 109.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 O3 Cu03 121.1(4) . . ?
O3 C2 H2 117.1 . . ?
O3 C2 N2 125.9 . . ?
N2 C2 H2 117.0 . . ?
C2 N2 C9 120.6 . . ?
C2 N2 C10 121.8 . . ?
C10 N2 C9 117.7 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.4 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.4 . . ?
N2 C10 H10C 109.4 . . ?
H10A C10 H10B 109.6 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cu0A O5 H5D 133.1 . . ?
Cu0A O5 H5E 122.5 . . ?
H5D O5 H5E 103.6 . . ?
Cu02 O6 H6D 127.9 . . ?
Cu02 O6 H6E 112.5 . . ?
H6D O6 H6E 103.3 . . ?
Cu08 O7 H7D 127.3 . . ?
Cu08 O7 H7E 115.9 . . ?
H7D O7 H7E 104.4 . . ?
Cu07 O8 H8D 141.5 . . ?
Cu07 O8 H8E 111.1 . . ?
H8D O8 H8E 105.6 . . ?
Cu04 O9 H9D 159.9 . . ?
Cu04 O9 H9E 89.5 . . ?
H9D O9 H9E 104.1 . . ?
Cu05 O10 H10D 126.1 . . ?
Cu05 O10 H10E 120.9 . . ?
H10D O10 H10E 103.4 . . ?
Cu0C O11 H11A 79.0 . . ?
Cu0C O11 H11B 127.1 . . ?
H11A O11 H11B 104.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O00H C024 O00E 5.6(10) . . . . ?
Cu01 O00H C024 C02F -176.7(4) . . . . ?
Cu01 O00J C031 O00N -3.0(10) . . . . ?
Cu01 O00J C031 C03O -178.5(5) . . . . ?
Cu01 O00M C02A N01S -175.9(6) . . . . ?
Cu01 O00Q C038 O00Z -5.1(11) . . . . ?
Cu01 O00Q C038 C03B 176.8(5) . . . . ?
Cu01 O00S C03T O00P 3.2(11) 2_666 . . . ?
Cu01 O00S C03T C027 -177.1(5) 2_666 . . . ?
Cu02 O00E C024 O00H -6.4(10) . . . . ?
Cu02 O00E C024 C02F 176.0(5) . . . . ?
Cu02 O00N C031 O00J 3.0(10) . . . . ?
Cu02 O00N C031 C03O 178.4(5) . . . . ?
Cu02 O00P C03T O00S -2.5(12) 2_666 . . . ?
Cu02 O00P C03T C027 177.8(5) 2_666 . . . ?
Cu02 O00Z C038 O00Q 4.3(11) . . . . ?
Cu02 O00Z C038 C03B -177.6(5) . . . . ?
Cu03 O00F C020 O00G 2.1(8) . . . . ?
Cu03 O00F C020 C037 -178.4(4) . . . . ?
Cu03 O00I C01W O00L -5.3(10) . . . . ?
Cu03 O00I C01W C01V 172.7(5) . . . . ?
Cu03 O00K C01Y O00D -5.5(11) . . . . ?
Cu03 O00K C01Y C01Z 170.5(5) . . . . ?
Cu03 O011 C02E O00Y 3.1(11) . . . . ?
Cu03 O011 C02E C02W 179.6(4) . . . . ?
Cu03 O3 C2 N2 102.2(8) . . . . ?
Cu04 O00D C01Y O00K 1.2(11) . . . . ?
Cu04 O00D C01Y C01Z -174.8(5) . . . . ?
Cu04 O00G C020 O00F -3.5(8) . . . . ?
Cu04 O00G C020 C037 177.0(4) . . . . ?
Cu04 O00L C01W O00I 2.1(11) . . . . ?
Cu04 O00L C01W C01V -175.9(5) . . . . ?
Cu04 O00Y C02E O011 -5.6(11) . . . . ?
Cu04 O00Y C02E C02W 177.9(4) . . . . ?
Cu05 O00R C034 O018 8.2(15) . . . . ?
Cu05 O00R C034 C03U -177.9(7) . . . . ?
Cu05 O00T C03Q O00W -3.1(13) . . . . ?
Cu05 O00T C03Q C02D 177.2(5) . . . . ?
Cu05 O00V C03F O00U 2.6(12) . . . . ?
Cu05 O00V C03F C03Z -177.6(6) . . . . ?
Cu05 O00X C041 O010 -6.9(13) . . . . ?
Cu05 O00X C041 C03M 174.3(6) . . . . ?
Cu06 O00U C03F O00V -1.9(11) . . . . ?
Cu06 O00U C03F C03Z 178.3(6) . . . . ?
Cu06 O00W C03Q O00T 5.2(13) . . . . ?
Cu06 O00W C03Q C02D -175.2(5) . . . . ?
Cu06 O010 C041 O00X 9.1(13) . . . . ?
Cu06 O010 C041 C03M -172.2(6) . . . . ?
Cu06 O018 C034 O00R -8.4(14) . . . . ?
Cu06 O018 C034 C03U 177.8(7) . . . . ?
Cu06 O2 C3 N4 179.7(5) . . . . ?
Cu07 O014 C02G O012 -8.7(14) . . . . ?
Cu07 O014 C02G C040 171.7(7) . . . . ?
Cu07 O017 C03G O026 4.7(19) 2_666 . . . ?
Cu07 O017 C03G C047 -178.4(9) 2_666 . . . ?
Cu07 O01I C02O O01G 3.8(11) . . . . ?
Cu07 O01I C02O C022 -175.2(5) . . . . ?
Cu07 O021 C04G O03I -2(2) . . . . ?
Cu07 O021 C04G C04X 169.7(9) . . . . ?
Cu07 O021 C04G C50 -150.4(11) . . . . ?
Cu08 O00O C01X O013 -5.0(12) 2_666 . . . ?
Cu08 O00O C01X C02N 175.3(6) 2_666 . . . ?
Cu08 O019 C04D O03S -8.8(17) . . . . ?
Cu08 O019 C04D C04U -159.7(10) . . . . ?
Cu08 O019 C04D C51 162.5(9) . . . . ?
Cu08 O01A C03H O01K 2.3(11) 2_666 . . . ?
Cu08 O01A C03H C03R -176.9(6) 2_666 . . . ?
Cu08 O01N C02R O01H 7.8(14) . . . . ?
Cu08 O01N C02R C036 -175.2(6) . . . . ?
Cu09 O012 C02G O014 11.8(14) . . . . ?
Cu09 O012 C02G C040 -168.6(7) . . . . ?
Cu09 O01G C02O O01I -3.2(12) . . . . ?
Cu09 O01G C02O C022 175.8(5) . . . . ?
Cu09 O026 C03G O017 -7.5(19) 2_666 . . . ?
Cu09 O026 C03G C047 175.6(9) 2_666 . . . ?
Cu09 O03I C04G O021 4(2) . . . . ?
Cu09 O03I C04G C04X -167.7(10) . . . . ?
Cu09 O03I C04G C50 156.1(10) . . . . ?
Cu09 O1 C4 N1 177.3(6) . . . . ?
Cu0A O016 C02Q O01P 1.7(13) . . . . ?
Cu0A O016 C02Q C03E 178.5(6) . . . . ?
Cu0A O01C C03V O01R -1.5(16) . . . . ?
Cu0A O01C C03V C04W 177.0(8) . . . . ?
Cu0A O01E C02X O01B -5.5(17) . . . . ?
Cu0A O01E C02X C049 175.0(8) . . . . ?
Cu0A O01F C02K O01Q 7.2(12) . . . . ?
Cu0A O01F C02K C02B -172.0(6) . . . . ?
Cu0B O013 C01X O00O 5.0(11) 2_666 . . . ?
Cu0B O013 C01X C02N -175.2(5) 2_666 . . . ?
Cu0B O01H C02R O01N -6.6(14) . . . . ?
Cu0B O01H C02R C036 176.3(7) . . . . ?
Cu0B O01K C03H O01A -3.7(11) 2_666 . . . ?
Cu0B O01K C03H C03R 175.6(5) 2_666 . . . ?
Cu0B O03S C04D O019 9.5(18) . . . . ?
Cu0B O03S C04D C04U 159.9(10) . . . . ?
Cu0B O03S C04D C51 -162.2(9) . . . . ?
Cu0C O01B C02X O01E 3.7(17) . . . . ?
Cu0C O01B C02X C049 -176.7(8) . . . . ?
Cu0C O01P C02Q O016 -6.3(13) . . . . ?
Cu0C O01P C02Q C03E 177.0(7) . . . . ?
Cu0C O01Q C02K O01F -7.3(12) . . . . ?
Cu0C O01Q C02K C02B 171.9(6) . . . . ?
Cu0C O01R C03V O01C 1.0(16) . . . . ?
Cu0C O01R C03V C04W -177.6(8) . . . . ?
O00D C01Y C01Z C01U 2.7(11) . . . . ?
O00D C01Y C01Z C028 -175.6(7) . . . . ?
O00E C024 C02F C02T -11.8(10) . . . . ?
O00E C024 C02F C03P 173.9(8) . . . . ?
O00F C020 C037 C02I 172.2(6) . . . . ?
O00F C020 C037 C02Y -2.2(9) . . . . ?
O00G C020 C037 C02I -8.3(9) . . . . ?
O00G C020 C037 C02Y 177.3(6) . . . . ?
O00H C024 C02F C02T 170.3(7) . . . . ?
O00H C024 C02F C03P -4.0(11) . . . . ?
O00J C031 C03O C01T 167.6(7) . . . . ?
O00J C031 C03O C04C -16.0(13) . . . . ?
O00K C01Y C01Z C01U -173.6(7) . . . . ?
O00K C01Y C01Z C028 8.1(11) . . . . ?
O00N C031 C03O C01T -8.3(12) . . . . ?
O00N C031 C03O C04C 168.0(10) . . . . ?
O00O C01X C02N C030 -3.4(12) . . . . ?
O00O C01X C02N C04H 176.2(8) . . . . ?
O00Q C038 C03B C02S -170.9(8) . . . . ?
O00Q C038 C03B C039 5.2(12) . . . . ?
O00R C034 C03U C02P 10.2(15) . . . . ?
O00R C034 C03U C04E -173.6(13) . . . . ?
O00U C03F C03Z C03K -175.3(8) . . . . ?
O00U C03F C03Z C044 5.8(14) . . . . ?
O00V C03F C03Z C03K 4.9(13) . . . . ?
O00V C03F C03Z C044 -174.0(9) . . . . ?
O00Y C02E C02W C035 -14.6(10) . . . . ?
O00Y C02E C02W C045 172.1(10) . . . . ?
O00Z C038 C03B C02S 10.9(12) . . . . ?
O00Z C038 C03B C039 -173.1(8) . . . . ?
O011 C02E C02W C035 168.4(7) . . . . ?
O011 C02E C02W C045 -5.0(13) . . . . ?
O012 C02G C040 C03K 176.9(10) . . . . ?
O012 C02G C040 C04F -3.9(18) . . . . ?
O013 C01X C02N C030 176.8(7) . . . . ?
O013 C01X C02N C04H -3.6(12) . . . . ?
O014 C02G C040 C03K -3.5(16) . . . . ?
O014 C02G C040 C04F 175.8(12) . . . . ?
O016 C02Q C03E C01T 11.8(14) . . . . ?
O016 C02Q C03E C04K -175.2(12) . . . . ?
O017 C03G C047 C046 10(2) . . . . ?
O017 C03G C047 C054 -173.2(15) . . . . ?
O018 C034 C03U C02P -175.3(10) . . . . ?
O018 C034 C03U C04E 1.0(18) . . . . ?
O019 C04D C04U C04J -46.3(15) . . . . ?
O019 C04D C04U C41 170.8(16) . . . . ?
O019 C04D C51 C04J 18.2(18) . . . . ?
O019 C04D C51 C16 -162.9(16) . . . . ?
O01A C03H C03R C035 4.6(12) . . . . ?
O01A C03H C03R C04B -166.7(11) . . . . ?
O01B C02X C049 C02P 170.0(11) . . . . ?
O01B C02X C049 C058 -5(2) . . . . ?
O01C C03V C04W C046 -6(2) . . . . ?
O01C C03V C04W C05E 174.1(16) . . . . ?
O01E C02X C049 C02P -10.4(18) . . . . ?
O01E C02X C049 C058 174.9(15) . . . . ?
O01H C02R C036 C02T -173.9(9) . . . . ?
O01H C02R C036 C03N 2.7(15) . . . . ?
C01J C01V C01W O00I -172.5(7) . . . . ?
C01J C01V C01W O00L 5.6(11) . . . . ?
C01J C01V C023 C02J 4.0(12) . . . . ?
C01J C027 C02L C02J -2.5(13) . . . . ?
C01J C027 C03T O00P -5.5(12) . . . . ?
C01J C027 C03T O00S 174.8(7) . . . . ?
O01K C03H C03R C035 -174.8(7) . . . . ?
O01K C03H C03R C04B 13.9(15) . . . . ?
O01N C02R C036 C02T 8.8(13) . . . . ?
O01N C02R C036 C03N -174.6(10) . . . . ?
O01P C02Q C03E C01T -171.4(9) . . . . ?
O01P C02Q C03E C04K 1.6(16) . . . . ?
O01R C03V C04W C046 172.7(12) . . . . ?
O01R C03V C04W C05E -7(2) . . . . ?
C01T C03E C04K C04O -7(3) . . . . ?
C01T C03O C04C C04O -4(2) . . . . ?
C01U C01Z C028 C02C 0.6(11) . . . . ?
C01U C02D C03A C02C 0.2(12) . . . . ?
C01U C02D C03Q O00T -7.7(12) . . . . ?
C01U C02D C03Q O00W 172.7(7) . . . . ?
C01V C01J C027 C02L 5.2(12) . . . . ?
C01V C01J C027 C03T -178.1(7) . . . . ?
C01V C023 C02J C02L -1.5(13) . . . . ?
C01W C01V C023 C02J -177.9(8) . . . . ?
C01X C02N C030 C02B -176.6(7) . . . . ?
C01X C02N C04H C04M 177.4(10) . . . . ?
C01Y C01Z C028 C02C 178.8(7) . . . . ?
C01Z C01U C02D C03A 2.2(11) . . . . ?
C01Z C01U C02D C03Q -174.7(7) . . . . ?
C01Z C028 C02C C03A 1.9(12) . . . . ?
C01Z C028 C02C O04S 177.6(10) . . . . ?
O021 C04G C04X C04J 36.7(17) . . . . ?
O021 C04G C04X C39 -175(2) . . . . ?
O021 C04G C50 C04J -32.2(19) . . . . ?
O021 C04G C50 C45 161(2) . . . . ?
C022 C02I C037 C020 -176.6(6) . . . . ?
C022 C02I C037 C02Y -2.3(10) . . . . ?
C022 C03L C03X C02Y -1.0(13) . . . . ?
C022 C03L C03X O24 -177.1(14) . . . . ?
C023 C01V C01W O00I 9.5(11) . . . . ?
C023 C01V C01W O00L -172.4(7) . . . . ?
C023 C02J C02L C027 0.7(14) . . . . ?
C024 C02F C02T C036 -176.7(7) . . . . ?
C024 C02F C03P C04A 176.4(9) . . . . ?
O026 C03G C047 C046 -173.0(13) . . . . ?
O026 C03G C047 C054 4(2) . . . . ?
C027 C01J C01V C01W 176.0(7) . . . . ?
C027 C01J C01V C023 -5.9(11) . . . . ?
C028 C02C C03A C02D -2.3(13) . . . . ?
C02B C02Z C04M C04H 11(2) . . . . ?
C02B C02Z C04M O04Y 170.6(12) . . . . ?
C02D C01U C01Z C01Y 179.2(6) . . . . ?
C02D C01U C01Z C028 -2.6(11) . . . . ?
C02E C02W C035 C03R -175.9(7) . . . . ?
C02E C02W C045 C042 174.2(13) . . . . ?
C02F C02T C036 C02R 178.9(8) . . . . ?
C02F C02T C036 C03N 2.3(14) . . . . ?
C02F C03P C04A C03N -2.1(18) . . . . ?
C02F C03P C04A O31 175.4(19) . . . . ?
C02G C040 C04F C04Q -178.8(15) . . . . ?
C02I C022 C02O O01G -174.2(6) . . . . ?
C02I C022 C02O O01I 5.0(11) . . . . ?
C02I C022 C03L C03X 2.0(12) . . . . ?
C02K C02B C02Z C04M 177.1(11) . . . . ?
C02K C02B C030 C02N 175.3(7) . . . . ?
C02L C027 C03T O00P 171.0(8) . . . . ?
C02L C027 C03T O00S -8.7(12) . . . . ?
C02N C04H C04M C02Z -4.6(19) . . . . ?
C02N C04H C04M O04Y -165.1(12) . . . . ?
C02O C022 C02I C037 178.8(6) . . . . ?
C02O C022 C03L C03X -177.1(7) . . . . ?
C02P C03U C04E C05A 6(3) . . . . ?
C02P C049 C058 C05A -2(3) . . . . ?
C02Q C03E C04K C04O -179.7(17) . . . . ?
C02R C036 C03N C04A -178.5(11) . . . . ?
C02S C03M C041 O00X -6.2(14) . . . . ?
C02S C03M C041 O010 174.9(8) . . . . ?
C02T C02F C03P C04A 2.5(16) . . . . ?
C02T C036 C03N C04A -2.0(18) . . . . ?
C02U C03M C041 O00X 173.7(9) . . . . ?
C02U C03M C041 O010 -5.3(15) . . . . ?
C02W C035 C03R C03H -179.3(7) . . . . ?
C02W C035 C03R C04B -7.2(14) . . . . ?
C02X C049 C058 C05A 173.0(18) . . . . ?
C02Z C02B C02K O01F 179.3(9) . . . . ?
C02Z C02B C02K O01Q 0.0(14) . . . . ?
C02Z C02B C030 C02N 2.3(13) . . . . ?
C030 C02B C02K O01F 6.9(12) . . . . ?
C030 C02B C02K O01Q -172.4(8) . . . . ?
C030 C02B C02Z C04M -10.0(17) . . . . ?
C030 C02N C04H C04M -3.0(15) . . . . ?
C031 C03O C04C C04O 179.3(15) . . . . ?
C033 N029 C03W O01O -178.2(9) . . . . ?
C034 C03U C04E C05A -170.8(17) . . . . ?
C035 C02W C045 C042 1(2) . . . . ?
C035 C03R C04B C042 19(2) . . . . ?
C036 C03N C04A C03P 2(2) . . . . ?
C036 C03N C04A O31 -175(2) . . . . ?
C037 C02Y C03X C03L -1.7(12) . . . . ?
C037 C02Y C03X O24 173.4(17) . . . . ?
C03A C02D C03Q O00T 175.6(8) . . . . ?
C03A C02D C03Q O00W -4.0(12) . . . . ?
C03B C02S C03M C02U 2.3(15) . . . . ?
C03B C02S C03M C041 -177.9(8) . . . . ?
C03B C039 C03C C02U 4.2(16) . . . . ?
C03B C039 C03C O95 154(3) . . . . ?
C03C C02U C03M C02S -0.6(16) . . . . ?
C03C C02U C03M C041 179.5(10) . . . . ?
C03C C039 C03B C02S -2.7(14) . . . . ?
C03C C039 C03B C038 -178.9(9) . . . . ?
C03E C01T C03O C031 -178.1(9) . . . . ?
C03E C01T C03O C04C 5.4(14) . . . . ?
C03E C04K C04O C04C 8(3) . . . . ?
C03E C04K C04O O28 -151(3) . . . . ?
C03F C03Z C044 C04Q -175.7(14) . . . . ?
C03G C047 C054 C44 -177(3) . . . . ?
C03H C03R C04B C042 -169.2(14) . . . . ?
O03I C04G C04X C04J -150.5(14) . . . . ?
O03I C04G C04X C39 -3(3) . . . . ?
O03I C04G C50 C04J 172.2(13) . . . . ?
O03I C04G C50 C45 5(3) . . . . ?
C03K C03Z C044 C04Q 5(2) . . . . ?
C03K C040 C04F C04Q 0(2) . . . . ?
C03L C022 C02I C037 -0.4(10) . . . . ?
C03L C022 C02O O01G 4.9(11) . . . . ?
C03L C022 C02O O01I -175.9(7) . . . . ?
C03M C02S C03B C038 175.5(8) . . . . ?
C03M C02S C03B C039 -0.7(14) . . . . ?
C03M C02U C03C C039 -2.6(18) . . . . ?
C03M C02U C03C O95 -159(2) . . . . ?
C03O C01T C03E C02Q 172.6(8) . . . . ?
C03O C01T C03E C04K 0.2(18) . . . . ?
C03O C04C C04O C04K -3(3) . . . . ?
C03O C04C C04O O28 156(3) . . . . ?
C03P C02F C02T C036 -2.5(13) . . . . ?
C03Q C02D C03A C02C 177.0(8) . . . . ?
O03S C04D C04U C04J 159.3(11) . . . . ?
O03S C04D C04U C41 16(2) . . . . ?
O03S C04D C51 C04J -169.4(12) . . . . ?
O03S C04D C51 C16 9(2) . . . . ?
C03T C027 C02L C02J -179.1(8) . . . . ?
C03U C02P C049 C02X -179.4(11) . . . . ?
C03U C02P C049 C058 -4(2) . . . . ?
C03U C04E C05A C058 -11(3) . . . . ?
C03U C04E C05A O53 -175(2) . . . . ?
C03V C04W C05E C44 -176(3) . . . . ?
C03X C02Y C037 C020 177.8(6) . . . . ?
C03X C02Y C037 C02I 3.3(10) . . . . ?
C03Y N01S C02A O00M 3.2(14) . . . . ?
C03Z C03K C040 C02G -179.1(9) . . . . ?
C03Z C03K C040 C04F 1.6(17) . . . . ?
C03Z C044 C04Q C04F -3(3) . . . . ?
C03Z C044 C04Q O17 -171(3) . . . . ?
C040 C03K C03Z C03F 176.6(9) . . . . ?
C040 C03K C03Z C044 -4.5(15) . . . . ?
C040 C04F C04Q C044 0(3) . . . . ?
C040 C04F C04Q O17 170(2) . . . . ?
C045 C02W C035 C03R -2.2(14) . . . . ?
C045 C042 C04B C03R -21(3) . . . . ?
C046 C047 C054 C44 0(4) . . . . ?
C046 C04W C05E C44 4(4) . . . . ?
C047 C046 C04W C03V -179.8(13) . . . . ?
C047 C046 C04W C05E 0(2) . . . . ?
C047 C054 C44 C05E 5(5) . . . . ?
C047 C054 C44 O36 -167(3) . . . . ?
C048 N01S C02A O00M -179.7(8) . . . . ?
C049 C02P C03U C034 178.9(10) . . . . ?
C049 C02P C03U C04E 3(2) . . . . ?
C049 C058 C05A C04E 10(3) . . . . ?
C049 C058 C05A O53 173(2) . . . . ?
C04B C042 C045 C02W 11(3) . . . . ?
C04D C04U C41 C1 162(2) . . . . ?
C04G C04X C39 C1 -173(2) . . . . ?
C04H C02N C030 C02B 3.8(13) . . . . ?
C04J C04U C41 C1 28(3) . . . . ?
C04J C04X C39 C1 -31(4) . . . . ?
C04L N029 C03W O01O 4.6(14) . . . . ?
O04S C02C C03A C02D -178.0(10) . . . . ?
C04U C04J C04X C04G 179.4(11) . . . . ?
C04U C04J C04X C39 34(3) . . . . ?
C04U C41 C1 C39 -18(4) . . . . ?
C04W C046 C047 C03G 174.9(13) . . . . ?
C04W C046 C047 C054 -2(2) . . . . ?
C04W C05E C44 C054 -7(6) . . . . ?
C04W C05E C44 O36 165(3) . . . . ?
C04X C04J C04U C04D -171.1(12) . . . . ?
C04X C04J C04U C41 -34(2) . . . . ?
C04X C39 C1 C41 20(4) . . . . ?
C50 C04J C51 C04D -171.3(12) . . . . ?
C50 C04J C51 C16 10(3) . . . . ?
C50 C45 C49 C16 -5(5) . . . . ?
C51 C04J C50 C04G -175.2(13) . . . . ?
C51 C04J C50 C45 -8(3) . . . . ?
C51 C16 C49 C45 5(5) . . . . ?
C49 C16 C51 C04D 172(2) . . . . ?
C49 C16 C51 C04J -10(4) . . . . ?
C49 C45 C50 C04G 170(2) . . . . ?
C49 C45 C50 C04J 7(4) . . . . ?
O19 C042 C045 C02W 157(2) . . . . ?
O19 C042 C04B C03R -169.9(18) . . . . ?
O2 C3 N4 C5 0.0 . . . . ?
O2 C3 N4 C6 180.0 . . . . ?
O1 C4 N1 C7 0.0 . . . . ?
O1 C4 N1 C8 179.9 . . . . ?
O3 C2 N2 C9 -0.1 . . . . ?
O3 C2 N2 C10 -179.9 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.539 -0.214 -0.987 6750.4 1212.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2190388'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 N2 O18 Rh2, 0.5(H4 O2), C16 H36 N'
_chemical_formula_sum            'C54 H72 N3 O19 Rh2'
_chemical_formula_weight         1272.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.7752 1.2273 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   21.112(2)
_cell_length_b                   11.342(3)
_cell_length_c                   26.553(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6358(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16774
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.1649522276
_cell_measurement_theta_min      2.09525363896
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53152
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.333
_diffrn_reflns_theta_max         27.333
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan rotation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3594
_reflns_number_total             4551
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.5-g19190e3b9-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.893-gb176367e-dials-1.14 (Winter, G., 2010)
;
_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         2.481
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1854P)²+3.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H-O006
 0.96 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O006
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: H00Y(0.5) H(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00F,H00E), C00U(H00G,H00H), C00V(H00J,H00K), C00W(H00L,
 H00M), C010(H01H,H01G)
5.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00I(H00I), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00X(H00X), C011(H011)
5.c Tetrahedral OH refined with riding coordinates:
 O008(H008)
5.d Idealised Me refined as rotating group:
 C00Y(H00N,H00S,H00T), C00Z(H00U,H00V,H00W), C013(H01A,H01B,H01C), C015(H01F,
 H01D,H01E)
;
_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
Rh01 Rh 0.47539(2) 0.90488(4) 0.50180(2) 0.0511(3) Uani 1 1 d . . . . .
O002 O 0.53534(17) 0.8638(3) 0.55863(12) 0.0606(9) Uani 1 1 d . . . . .
O003 O 0.53983(17) 0.8478(3) 0.45001(12) 0.0590(9) Uani 1 1 d . . . . .
O004 O 0.58253(16) 1.0432(3) 0.55540(11) 0.0579(8) Uani 1 1 d . . . . .
O005 O 0.58650(16) 1.0280(3) 0.44714(11) 0.0570(8) Uani 1 1 d . . . . .
O006 O 0.500000 0.5084(4) 0.750000 0.0546(12) Uani 1 2 d DS TU P . .
O007 O 0.4329(2) 0.7212(4) 0.50858(14) 0.0787(12) Uani 1 1 d . . . . .
O008 O 0.6798(2) 0.6126(3) 0.73297(15) 0.0774(11) Uani 1 1 d . . . . .
H008 H 0.666900 0.553309 0.748948 0.116 Uiso 1 1 calc R . . . .
O009 O 0.6793(2) 0.5759(4) 0.27785(15) 0.0790(11) Uani 1 1 d . . . . .
O00A O 0.5797(3) 0.5828(4) 0.3070(2) 0.109(2) Uani 1 1 d . . . . .
O00B O 0.5834(4) 0.6011(4) 0.6984(2) 0.121(2) Uani 1 1 d . . . . .
C00C C 0.6087(3) 0.7991(5) 0.63992(17) 0.0627(13) Uani 1 1 d . . . . .
H00C H 0.575342 0.748555 0.629468 0.075 Uiso 1 1 calc R . . . .
C00D C 0.6123(3) 0.7709(5) 0.37027(17) 0.0622(13) Uani 1 1 d . . . . .
H00D H 0.576471 0.725208 0.379661 0.075 Uiso 1 1 calc R . . . .
C00E C 0.5756(2) 0.9403(5) 0.57403(18) 0.0564(12) Uani 1 1 d . . . . .
C00F C 0.6242(3) 0.8769(5) 0.39437(19) 0.0650(13) Uani 1 1 d . . . . .
C00G C 0.5810(2) 0.9214(5) 0.43312(18) 0.0562(12) Uani 1 1 d . . . . .
C00H C 0.6175(3) 0.9074(4) 0.61587(19) 0.0609(13) Uani 1 1 d . . . . .
C00I C 0.6658(3) 0.9802(5) 0.6321(2) 0.0718(14) Uani 1 1 d . . . . .
H00I H 0.672174 1.054162 0.616078 0.086 Uiso 1 1 calc R . . . .
C00J C 0.6358(3) 0.6497(6) 0.70394(19) 0.0748(15) Uani 1 1 d . . . . .
C00K C 0.6479(3) 0.7651(5) 0.67843(18) 0.0659(14) Uani 1 1 d . . . . .
C00L C 0.6523(3) 0.7308(5) 0.33254(18) 0.0681(14) Uani 1 1 d . . . . .
C00M C 0.6358(3) 0.6194(5) 0.3054(2) 0.0724(15) Uani 1 1 d . . . . .
N00N N 1.000000 0.5337(7) 0.750000 0.0755(16) Uani 1 2 d S T P . .
C00O C 0.6962(3) 0.8387(6) 0.69363(19) 0.0750(15) Uani 1 1 d . . . . .
H00O H 0.723848 0.814606 0.719883 0.090 Uiso 1 1 calc R . . . .
C00P C 0.6763(3) 0.9439(6) 0.3791(2) 0.0887(19) Uani 1 1 d . . . . .
H00P H 0.684080 1.018299 0.394370 0.106 Uiso 1 1 calc R . . . .
C00Q C 0.7043(3) 0.7976(6) 0.3195(2) 0.0846(18) Uani 1 1 d . . . . .
H00Q H 0.732444 0.770055 0.294151 0.101 Uiso 1 1 calc R . . . .
C00R C 0.7046(3) 0.9473(6) 0.6710(2) 0.0797(16) Uani 1 1 d . . . . .
H00R H 0.737129 0.998766 0.682311 0.096 Uiso 1 1 calc R . . . .
C00S C 0.9432(3) 0.4599(6) 0.7645(2) 0.0834(16) Uani 1 1 d . . . . .
H00A H 0.909238 0.513448 0.776264 0.100 Uiso 1 1 calc R . . . .
H00B H 0.927372 0.419477 0.733916 0.100 Uiso 1 1 calc R . . . .
C00T C 0.9268(3) 0.6899(6) 0.7087(2) 0.0842(17) Uani 1 1 d . . . . .
H00F H 0.932030 0.744629 0.737424 0.101 Uiso 1 1 calc R . . . .
H00E H 0.888046 0.642649 0.714351 0.101 Uiso 1 1 calc R . . . .
C00U C 0.9831(3) 0.6104(6) 0.7050(2) 0.0825(19) Uani 1 1 d . . . . .
H00G H 1.020355 0.660080 0.697177 0.099 Uiso 1 1 calc R . . . .
H00H H 0.976363 0.557659 0.675772 0.099 Uiso 1 1 calc R . . . .
C00V C 0.9206(3) 0.7603(6) 0.6594(2) 0.0868(17) Uani 1 1 d . . . . .
H00J H 0.954559 0.820323 0.657908 0.104 Uiso 1 1 calc R . . . .
H00K H 0.926084 0.706350 0.630463 0.104 Uiso 1 1 calc R . . . .
C00W C 0.9545(3) 0.3682(7) 0.8047(2) 0.0858(17) Uani 1 1 d . . . . .
H00L H 0.987285 0.312423 0.792720 0.103 Uiso 1 1 calc R . . . .
H00M H 0.971010 0.407599 0.835238 0.103 Uiso 1 1 calc R . . . .
C00X C 0.7158(4) 0.9034(6) 0.3427(3) 0.107(3) Uani 1 1 d . . . . .
H00X H 0.751648 0.948757 0.333227 0.129 Uiso 1 1 calc R . . . .
C00Y C 0.9065(4) 0.2105(6) 0.8586(2) 0.106(2) Uani 1 1 d . . . . .
H00N H 0.937528 0.152121 0.847067 0.159 Uiso 1 1 calc GR . . . .
H00S H 0.866298 0.171016 0.866033 0.159 Uiso 1 1 calc GR . . . .
H00T H 0.922323 0.249283 0.889064 0.159 Uiso 1 1 calc GR . . . .
C00Z C 0.8571(3) 0.8206(7) 0.6554(3) 0.107(2) Uani 1 1 d . . . . .
H00U H 0.823428 0.761129 0.655324 0.160 Uiso 1 1 calc GR . . . .
H00V H 0.855352 0.866127 0.624074 0.160 Uiso 1 1 calc GR . . . .
H00W H 0.851346 0.873584 0.684174 0.160 Uiso 1 1 calc GR . . . .
C010 C 0.8964(4) 0.3008(6) 0.8182(2) 0.097(2) Uani 1 1 d . . . . .
H01H H 0.880302 0.260664 0.787610 0.116 Uiso 1 1 calc R . . . .
H01G H 0.863440 0.356897 0.829490 0.116 Uiso 1 1 calc R . . . .
C011 C 0.4386(4) 0.6503(7) 0.4781(3) 0.108(2) Uani 1 1 d . . . . .
H011 H 0.454154 0.677960 0.446689 0.130 Uiso 1 1 calc R . . . .
N012 N 0.4264(3) 0.5316(6) 0.4802(3) 0.1130(19) Uani 1 1 d . . . . .
C013 C 0.4320(6) 0.4540(7) 0.4355(3) 0.159(4) Uani 1 1 d . . . . .
H01A H 0.389671 0.432605 0.423525 0.239 Uiso 1 1 calc GR . . . .
H01B H 0.455304 0.382353 0.444701 0.239 Uiso 1 1 calc GR . . . .
H01C H 0.454902 0.495630 0.408770 0.239 Uiso 1 1 calc GR . . . .
C015 C 0.4032(5) 0.4848(7) 0.5263(4) 0.138(3) Uani 1 1 d . . . . .
H01F H 0.423678 0.525154 0.554565 0.207 Uiso 1 1 calc GR . . . .
H01D H 0.412727 0.400283 0.527889 0.207 Uiso 1 1 calc GR . . . .
H01E H 0.357305 0.496538 0.528146 0.207 Uiso 1 1 calc GR . . . .
H00Y H 0.470(5) 0.561(10) 0.768(4) 0.07(3) Uiso 0.5 1 d . . . . .
H H 0.524(5) 0.471(10) 0.776(4) 0.10(4) Uiso 0.5 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh01 Rh01 2.3968(10) 5_676 ?
Rh01 O002 2.024(3) . ?
Rh01 O003 2.040(3) . ?
Rh01 O004 2.037(3) 5_676 ?
Rh01 O005 2.031(3) 5_676 ?
Rh01 O007 2.276(5) . ?
O002 C00E 1.282(6) . ?
O003 C00G 1.287(6) . ?
O004 C00E 1.276(6) . ?
O005 C00G 1.270(6) . ?
O006 H00Y 1.00(11) . ?
O006 H 0.96(2) . ?
O007 C011 1.146(9) . ?
O008 H008 0.8400 . ?
O008 C00J 1.278(7) . ?
O009 C00M 1.275(7) . ?
O00A C00M 1.257(8) . ?
O00B C00J 1.245(8) . ?
C00C H00C 0.9500 . ?
C00C C00H 1.397(7) . ?
C00C C00K 1.370(7) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.385(7) . ?
C00D C00L 1.387(7) . ?
C00E C00H 1.469(7) . ?
C00F C00G 1.464(7) . ?
C00F C00P 1.396(8) . ?
C00H C00I 1.381(8) . ?
C00I H00I 0.9500 . ?
C00I C00R 1.370(8) . ?
C00J C00K 1.495(8) . ?
C00K C00O 1.378(8) . ?
C00L C00M 1.496(8) . ?
C00L C00Q 1.378(8) . ?
N00N C00S 1.513(8) 3_756 ?
N00N C00S 1.513(8) . ?
N00N C00U 1.522(7) . ?
N00N C00U 1.522(7) 3_756 ?
C00O H00O 0.9500 . ?
C00O C00R 1.382(8) . ?
C00P H00P 0.9500 . ?
C00P C00X 1.357(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.371(8) . ?
C00R H00R 0.9500 . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00W 1.509(8) . ?
C00T H00F 0.9900 . ?
C00T H00E 0.9900 . ?
C00T C00U 1.494(8) . ?
C00T C00V 1.537(8) . ?
C00U H00G 0.9900 . ?
C00U H00H 0.9900 . ?
C00V H00J 0.9900 . ?
C00V H00K 0.9900 . ?
C00V C00Z 1.507(9) . ?
C00W H00L 0.9900 . ?
C00W H00M 0.9900 . ?
C00W C010 1.489(9) . ?
C00X H00X 0.9500 . ?
C00Y H00N 0.9800 . ?
C00Y H00S 0.9800 . ?
C00Y H00T 0.9800 . ?
C00Y C010 1.499(9) . ?
C00Z H00U 0.9800 . ?
C00Z H00V 0.9800 . ?
C00Z H00W 0.9800 . ?
C010 H01H 0.9900 . ?
C010 H01G 0.9900 . ?
C011 H011 0.9500 . ?
C011 N012 1.372(11) . ?
N012 C013 1.483(10) . ?
N012 C015 1.420(12) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C015 H01F 0.9800 . ?
C015 H01D 0.9800 . ?
C015 H01E 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Rh01 Rh01 88.06(11) . 5_676 ?
O002 Rh01 O003 90.72(17) . . ?
O002 Rh01 O004 176.35(14) . 5_676 ?
O002 Rh01 O005 89.49(14) . 5_676 ?
O002 Rh01 O007 88.66(16) . . ?
O003 Rh01 Rh01 88.26(10) . 5_676 ?
O003 Rh01 O007 91.48(14) . . ?
O004 Rh01 Rh01 88.29(10) 5_676 5_676 ?
O004 Rh01 O003 89.39(14) 5_676 . ?
O004 Rh01 O007 94.99(15) 5_676 . ?
O005 Rh01 Rh01 88.17(9) 5_676 5_676 ?
O005 Rh01 O003 176.42(13) 5_676 . ?
O005 Rh01 O004 90.18(16) 5_676 5_676 ?
O005 Rh01 O007 92.10(14) 5_676 . ?
O007 Rh01 Rh01 176.71(12) . 5_676 ?
C00E O002 Rh01 119.7(3) . . ?
C00G O003 Rh01 118.7(3) . . ?
C00E O004 Rh01 119.0(3) . 5_676 ?
C00G O005 Rh01 119.6(3) . 5_676 ?
H00Y O006 H 105(10) . . ?
C011 O007 Rh01 123.0(5) . . ?
C00J O008 H008 109.5 . . ?
C00H C00C H00C 119.7 . . ?
C00K C00C H00C 119.7 . . ?
C00K C00C C00H 120.6(5) . . ?
C00F C00D H00D 119.7 . . ?
C00F C00D C00L 120.5(5) . . ?
C00L C00D H00D 119.7 . . ?
O002 C00E C00H 117.9(5) . . ?
O004 C00E O002 124.9(5) . . ?
O004 C00E C00H 117.1(5) . . ?
C00D C00F C00G 120.8(5) . . ?
C00D C00F C00P 118.8(5) . . ?
C00P C00F C00G 120.3(5) . . ?
O003 C00G C00F 116.2(5) . . ?
O005 C00G O003 125.2(5) . . ?
O005 C00G C00F 118.6(4) . . ?
C00C C00H C00E 119.3(5) . . ?
C00I C00H C00C 118.8(5) . . ?
C00I C00H C00E 121.9(5) . . ?
C00H C00I H00I 119.5 . . ?
C00R C00I C00H 120.9(5) . . ?
C00R C00I H00I 119.5 . . ?
O008 C00J C00K 116.0(6) . . ?
O00B C00J O008 124.8(6) . . ?
O00B C00J C00K 119.0(5) . . ?
C00C C00K C00J 118.8(5) . . ?
C00C C00K C00O 119.6(5) . . ?
C00O C00K C00J 121.6(5) . . ?
C00D C00L C00M 118.9(5) . . ?
C00Q C00L C00D 119.2(5) . . ?
C00Q C00L C00M 121.9(5) . . ?
O009 C00M C00L 115.8(6) . . ?
O00A C00M O009 124.9(6) . . ?
O00A C00M C00L 118.8(5) . . ?
C00S N00N C00S 112.8(8) . 3_756 ?
C00S N00N C00U 109.3(3) . . ?
C00S N00N C00U 107.7(3) . 3_756 ?
C00S N00N C00U 107.7(3) 3_756 . ?
C00S N00N C00U 109.3(3) 3_756 3_756 ?
C00U N00N C00U 110.2(7) . 3_756 ?
C00K C00O H00O 119.7 . . ?
C00K C00O C00R 120.5(5) . . ?
C00R C00O H00O 119.7 . . ?
C00F C00P H00P 119.8 . . ?
C00X C00P C00F 120.4(6) . . ?
C00X C00P H00P 119.8 . . ?
C00L C00Q H00Q 119.7 . . ?
C00X C00Q C00L 120.5(5) . . ?
C00X C00Q H00Q 119.7 . . ?
C00I C00R C00O 119.6(6) . . ?
C00I C00R H00R 120.2 . . ?
C00O C00R H00R 120.2 . . ?
N00N C00S H00A 108.3 . . ?
N00N C00S H00B 108.3 . . ?
H00A C00S H00B 107.4 . . ?
C00W C00S N00N 115.8(5) . . ?
C00W C00S H00A 108.3 . . ?
C00W C00S H00B 108.3 . . ?
H00F C00T H00E 108.3 . . ?
C00U C00T H00F 109.9 . . ?
C00U C00T H00E 109.9 . . ?
C00U C00T C00V 109.0(5) . . ?
C00V C00T H00F 109.9 . . ?
C00V C00T H00E 109.9 . . ?
N00N C00U H00G 107.6 . . ?
N00N C00U H00H 107.6 . . ?
C00T C00U N00N 118.7(5) . . ?
C00T C00U H00G 107.6 . . ?
C00T C00U H00H 107.6 . . ?
H00G C00U H00H 107.1 . . ?
C00T C00V H00J 109.2 . . ?
C00T C00V H00K 109.2 . . ?
H00J C00V H00K 107.9 . . ?
C00Z C00V C00T 111.8(6) . . ?
C00Z C00V H00J 109.2 . . ?
C00Z C00V H00K 109.2 . . ?
C00S C00W H00L 108.9 . . ?
C00S C00W H00M 108.9 . . ?
H00L C00W H00M 107.8 . . ?
C010 C00W C00S 113.2(6) . . ?
C010 C00W H00L 108.9 . . ?
C010 C00W H00M 108.9 . . ?
C00P C00X C00Q 120.6(6) . . ?
C00P C00X H00X 119.7 . . ?
C00Q C00X H00X 119.7 . . ?
H00N C00Y H00S 109.5 . . ?
H00N C00Y H00T 109.5 . . ?
H00S C00Y H00T 109.5 . . ?
C010 C00Y H00N 109.5 . . ?
C010 C00Y H00S 109.5 . . ?
C010 C00Y H00T 109.5 . . ?
C00V C00Z H00U 109.5 . . ?
C00V C00Z H00V 109.5 . . ?
C00V C00Z H00W 109.5 . . ?
H00U C00Z H00V 109.5 . . ?
H00U C00Z H00W 109.5 . . ?
H00V C00Z H00W 109.5 . . ?
C00W C010 C00Y 113.9(7) . . ?
C00W C010 H01H 108.8 . . ?
C00W C010 H01G 108.8 . . ?
C00Y C010 H01H 108.8 . . ?
C00Y C010 H01G 108.8 . . ?
H01H C010 H01G 107.7 . . ?
O007 C011 H011 115.1 . . ?
O007 C011 N012 129.7(8) . . ?
N012 C011 H011 115.1 . . ?
C011 N012 C013 122.3(8) . . ?
C011 N012 C015 117.9(8) . . ?
C015 N012 C013 119.6(8) . . ?
N012 C013 H01A 109.5 . . ?
N012 C013 H01B 109.5 . . ?
N012 C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
N012 C015 H01F 109.5 . . ?
N012 C015 H01D 109.5 . . ?
N012 C015 H01E 109.5 . . ?
H01F C015 H01D 109.5 . . ?
H01F C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.051 0.994 287.9 86.8 ?
2 0.250 0.303 0.494 287.9 86.9 ?
3 0.750 -0.273 0.006 287.9 86.6 ?
4 0.750 -0.715 0.506 287.9 86.5 ?

# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: we attribute this value to the limited resolution 0.98 and 
the data collection geometry in/phi scan aroun one angle
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on      Rh01       2.48 eA-3  
RESPONSE: The large residual densities all locate around on heavy
Rh This should originate from the absence absorption correction.
;
_vrf_PLAT230_shelx               
;
PROBLEM: Hirshfeld Test Diff for    O007     --C011     .       12.2 s.u.  
RESPONSE: both atoms correspond to DMF solvent that shows higher mobility
;
# end Validation Reply Form

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2190389'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C192 H136 Cu16 O120 Rh8'
_chemical_formula_sum            'C192 H112 Cu16 O120 Rh8'
_chemical_formula_weight         6178.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.2556 1.6827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.7752 1.2273 '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      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   28.7768(6)
_cell_length_b                   28.7768(6)
_cell_length_c                   27.4035(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22693.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22083
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.2322318008
_cell_measurement_theta_min      0.830063954583
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.605
# end Validation Reply Form
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6096
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            153923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.906
_diffrn_reflns_theta_max         24.906
_diffrn_reflns_theta_min         1.164
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan rotation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             6469
_reflns_special_details          
;
Obtained diffraction was weak and we observed some degradation
during the data collection, probably arising from the 
inherent disorder present in these highly porous crystals

CCP4 7.0.074: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
 
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       
'DIALS 2theta refinement, DIALS 1.14.5-g19190e3b9-release'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.5-g19190e3b9-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.893-gb176367e-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.2980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{Rh0A, Cu01}
{Rh, Cu03}
{Rh0B, Cu0A}
{RhA, Cu}
3. Restrained distances
 H00H-O00H
 0.96 with sigma of 0.02
 H00V-O00V
 0.96 with sigma of 0.02
 O00O-H00E
 0.96 with sigma of 0.02
 H00D-O00I
 0.96 with sigma of 0.02
 H00F-O00O
 0.96 with sigma of 0.02
 H00C-O00I
 1 with sigma of 0.02
 H00F-O00O \\sim O00O-H00E
 with sigma of 0.02
 H00D-O00I \\sim O00I-H00C
 with sigma of 0.02
4. Rigid bond restraints
 O006, C00Q, O007
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00A, C011, O00F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00D, C012, O00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(Rh0A) = Uanis(Cu01)
Uanis(Rh) = Uanis(Cu03)
Uanis(RhA) = Uanis(Cu)
Uanis(Rh0B) = Uanis(Cu0A)
6. Rigid body (RIGU) restrains
 O00O, H00E, H00F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: Cu01(0.33333) Cu03(0.33333) H00A(0.33333) H00H(0.16667)
 H00B(0.33333) H00V(0.16667) Cu0A(0.66667) Cu(0.66667) Rh(0.16667)
 Rh0A(0.16667) RhA(0.33333) Rh0B(0.33333)
 Fixed U11: O00I(0.15279) O00O(0.16176)
 Fixed U12: O00I(0.00006) O00O(0.0361)
 Fixed U13: O00I(-0.04484) O00O(-0.04714)
 Fixed U22: O00I(0.14073) O00O(0.19818)
 Fixed U23: O00I(0.03332) O00O(-0.00306)
 Fixed U33: O00I(0.20455) O00O(0.18979)
 Fixed Uiso: H00E(0.16618) H00C(0.08) H00D(0.185)
8.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00R(H00R), C00W(H00W), C00Z(H00Z), C010(H010), C013(H013),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019)
8.b Tetrahedral OH refined with riding coordinates:
 O00H(H00A), O00H(H00H), O00V(H00B), O00V(H00V)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.62903(4) 0.25017(4) 0.500000 0.1101(5) Uani 0.6667 2 d S T P A 5
Cu03 Cu 0.67259(5) 0.17314(4) 0.500000 0.1129(5) Uani 0.6667 2 d S T P B 7
O005 O 0.7628(2) 0.3710(2) 0.7316(2) 0.1201(18) Uani 1 1 d . . . . .
O006 O 0.6717(2) 0.2715(2) 0.5507(2) 0.1196(18) Uani 1 1 d . U . . .
O007 O 0.71176(19) 0.2016(2) 0.5503(2) 0.1195(18) Uani 1 1 d . U . . .
O008 O 0.7115(2) 0.3887(2) 0.6723(2) 0.1161(18) Uani 1 1 d . . . . .
O009 O 0.6977(2) 0.3939(2) 0.8051(2) 0.1246(19) Uani 1 1 d . . . . .
O00A O 0.6757(2) 0.4987(2) 0.7447(2) 0.128(2) Uani 1 1 d . U . . .
O00B O 0.6467(2) 0.4074(2) 0.7446(2) 0.1217(18) Uani 1 1 d . . . . .
O00C O 0.4800(2) 0.2574(2) 0.3233(2) 0.125(2) Uani 1 1 d . . . . .
O00D O 0.59067(19) 0.2223(2) 0.4499(2) 0.1257(19) Uani 1 1 d . U . . .
O00E O 0.4612(2) 0.2049(2) 0.2666(3) 0.136(2) Uani 1 1 d . . . . .
O00F O 0.7296(2) 0.4863(2) 0.8041(2) 0.128(2) Uani 1 1 d . U . . .
O00G O 0.6290(2) 0.1528(2) 0.4506(2) 0.1315(19) Uani 1 1 d . U . . .
O00H O 0.7118(4) 0.1078(3) 0.500000 0.157(3) Uani 1 2 d DS T P . .
H00A H 0.704642 0.092102 0.524733 0.235 Uiso 0.3333 1 calc R . . B 7
H00H H 0.704642 0.092102 0.524733 0.235 Uiso 0.1667 1 calc DR . . B 6
O00V O 0.5914(4) 0.3175(4) 0.500000 0.210(6) Uani 1 2 d DS T P . .
H00B H 0.574656 0.319302 0.474950 0.315 Uiso 0.3333 1 calc R . . A 5
H00V H 0.574656 0.319302 0.474950 0.315 Uiso 0.1667 1 calc DR . . A 4
O00I O 0.7983(3) 0.4111(3) 0.8320(3) 0.166 Uani 1 1 d D . . . .
C00J C 0.7256(3) 0.3030(3) 0.6283(4) 0.110(2) Uani 1 1 d . . . . .
H00J H 0.700733 0.321828 0.616947 0.132 Uiso 1 1 calc R . . . .
C00K C 0.7542(3) 0.3172(3) 0.6662(4) 0.111(3) Uani 1 1 d . . . . .
C00L C 0.7349(3) 0.2610(4) 0.6083(3) 0.121(3) Uani 1 1 d . . . . .
C00M C 0.6251(4) 0.3605(4) 0.8099(4) 0.117(3) Uani 1 1 d . . . . .
C00N C 0.7403(4) 0.3629(4) 0.6908(4) 0.121(3) Uani 1 1 d . . . . .
O00O O 0.6411(3) 0.4665(4) 0.6478(4) 0.183 Uani 1 1 d D U . . .
C00P C 0.4821(3) 0.2179(4) 0.3048(4) 0.126(3) Uani 1 1 d . . . . .
C00Q C 0.7032(3) 0.2444(4) 0.5662(4) 0.120(3) Uani 1 1 d . U . . .
C00R C 0.5845(4) 0.3466(3) 0.7880(4) 0.127(3) Uani 1 1 d . . . . .
H00R H 0.577959 0.357146 0.755905 0.152 Uiso 1 1 calc R . . . .
C00S C 0.6582(4) 0.3894(3) 0.7840(4) 0.113(3) Uani 1 1 d . . . . .
C00T C 0.6819(4) 0.5530(3) 0.8107(4) 0.124(3) Uani 1 1 d . . . . .
C00W C 0.7686(4) 0.2355(4) 0.6227(4) 0.135(3) Uani 1 1 d . . . . .
H00W H 0.773075 0.205806 0.608390 0.162 Uiso 1 1 calc R . . . .
C00X C 0.5666(3) 0.1630(4) 0.3916(4) 0.119(3) Uani 1 1 d . . . . .
C00Y C 0.5129(3) 0.1807(4) 0.3297(4) 0.123(3) Uani 1 1 d . . . . .
C00Z C 0.6989(4) 0.5622(4) 0.8572(4) 0.141(3) Uani 1 1 d . . . . .
H00Z H 0.720363 0.541581 0.872184 0.169 Uiso 1 1 calc R . . . .
C010 C 0.7893(4) 0.2923(4) 0.6821(4) 0.133(3) Uani 1 1 d . . . . .
H010 H 0.807772 0.302493 0.708772 0.159 Uiso 1 1 calc R . . . .
C011 C 0.6966(4) 0.5086(3) 0.7837(4) 0.123(3) Uani 1 1 d . U . . .
C012 C 0.5966(4) 0.1812(4) 0.4334(4) 0.131(3) Uani 1 1 d . U . . .
C013 C 0.5383(3) 0.1945(4) 0.3678(4) 0.124(3) Uani 1 1 d . . . . .
H013 H 0.536940 0.225845 0.378433 0.149 Uiso 1 1 calc R . . . .
C014 C 0.6329(4) 0.3433(4) 0.8576(5) 0.149(4) Uani 1 1 d . . . . .
H014 H 0.660923 0.351184 0.873899 0.179 Uiso 1 1 calc R . . . .
C015 C 0.7983(4) 0.2505(4) 0.6585(5) 0.164(5) Uani 1 1 d . . . . .
H015 H 0.824784 0.232485 0.667001 0.197 Uiso 1 1 calc R . . . .
C016 C 0.5159(5) 0.1374(4) 0.3137(5) 0.161(4) Uani 1 1 d . . . . .
H016 H 0.498457 0.128108 0.285942 0.193 Uiso 1 1 calc R . . . .
C017 C 0.6847(5) 0.6009(4) 0.8810(4) 0.147(4) Uani 1 1 d . . . . .
H017 H 0.693904 0.606065 0.913821 0.177 Uiso 1 1 calc R . . . .
C018 C 0.5683(4) 0.1203(4) 0.3760(5) 0.157(4) Uani 1 1 d . . . . .
H018 H 0.587167 0.098298 0.392560 0.188 Uiso 1 1 calc R . . . .
C019 C 0.5433(5) 0.1068(5) 0.3362(6) 0.194(6) Uani 1 1 d . . . . .
H019 H 0.545383 0.075763 0.324501 0.232 Uiso 1 1 calc R . . . .
Cu0A Cu 0.69123(3) 0.44529(3) 0.70636(4) 0.1108(5) Uani 0.6667 1 d . . . C 9
Cu Cu 0.74986(3) 0.42684(3) 0.77180(4) 0.1133(5) Uani 0.6667 1 d . . . D 11
Rh Rh 0.67259(5) 0.17314(4) 0.500000 0.1129(5) Uani 0.3333 2 d S T P B 6
Rh0A Rh 0.62903(4) 0.25017(4) 0.500000 0.1101(5) Uani 0.3333 2 d S T P A 4
RhA Rh 0.74986(3) 0.42684(3) 0.77180(4) 0.1133(5) Uani 0.3333 1 d . . . D 10
Rh0B Rh 0.69123(3) 0.44529(3) 0.70636(4) 0.1108(5) Uani 0.3333 1 d . . . C 8
H00E H 0.614(2) 0.467(3) 0.671(3) 0.166 Uiso 1 1 d D U . . .
H00F H 0.649(2) 0.5005(9) 0.642(2) 0.10(2) Uiso 1 1 d D U . . .
H00C H 0.8312(10) 0.4014(18) 0.820(2) 0.080 Uiso 1 1 d D . . . .
H00D H 0.785(3) 0.409(3) 0.8664(15) 0.185 Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O006 1.954(6) 10_556 ?
Cu01 O006 1.954(6) . ?
Cu01 O00D 1.936(6) . ?
Cu01 O00D 1.936(6) 10_556 ?
Cu01 O00V 2.220(10) . ?
Cu03 O007 1.959(6) . ?
Cu03 O007 1.959(6) 10_556 ?
Cu03 O00G 1.936(7) . ?
Cu03 O00G 1.936(7) 10_556 ?
Cu03 O00H 2.194(10) . ?
O005 C00N 1.313(11) . ?
O005 Cu 1.983(7) . ?
O005 RhA 1.983(7) . ?
O006 C00Q 1.268(11) . ?
O006 Rh0A 1.954(6) . ?
O007 C00Q 1.330(11) . ?
O007 Rh 1.959(6) . ?
O008 C00N 1.223(11) . ?
O008 Cu0A 1.965(6) . ?
O008 Rh0B 1.965(6) . ?
O009 C00S 1.282(10) . ?
O009 Cu 1.996(6) . ?
O009 RhA 1.996(6) . ?
O00A C011 1.260(11) . ?
O00A Cu0A 1.916(7) . ?
O00A Rh0B 1.916(7) . ?
O00B C00S 1.241(11) . ?
O00B Cu0A 1.982(7) . ?
O00B Rh0B 1.982(7) . ?
O00C C00P 1.246(11) . ?
O00C Cu0A 1.961(6) 11_566 ?
O00D C012 1.278(11) . ?
O00D Rh0A 1.936(6) . ?
O00E C00P 1.265(11) . ?
O00E Cu 1.943(7) 11_566 ?
O00F C011 1.277(11) . ?
O00F Cu 2.012(6) . ?
O00F RhA 2.012(6) . ?
O00G C012 1.326(11) . ?
O00G Rh 1.936(7) . ?
O00H H00A 0.8400 . ?
O00H H00A 0.8399 10_556 ?
O00H H00H 0.8400 . ?
O00H Rh 2.194(10) . ?
O00V H00B 0.8400 10_556 ?
O00V H00B 0.8400 . ?
O00V H00V 0.8400 . ?
O00V Rh0A 2.220(10) . ?
O00I Cu 2.208(9) . ?
O00I RhA 2.208(9) . ?
O00I H00C 1.036(16) . ?
O00I H00D 1.020(16) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.385(11) . ?
C00J C00L 1.354(11) . ?
C00K C00N 1.532(14) . ?
C00K C010 1.312(12) . ?
C00L C00Q 1.547(13) . ?
C00L C00W 1.277(11) . ?
C00M C00R 1.372(13) . ?
C00M C00S 1.450(13) . ?
C00M C014 1.415(13) . ?
O00O Cu0A 2.242(9) . ?
O00O Rh0B 2.242(9) . ?
O00O H00E 0.994(16) . ?
O00O H00F 1.016(16) . ?
C00P C00Y 1.548(14) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.372(13) 4_565 ?
C00T C00Z 1.392(13) . ?
C00T C011 1.532(13) . ?
C00W H00W 0.9500 . ?
C00W C015 1.370(14) . ?
C00X C012 1.527(14) . ?
C00X C013 1.383(12) . ?
C00X C018 1.301(12) . ?
C00Y C013 1.334(12) . ?
C00Y C016 1.323(13) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.353(13) . ?
C010 H010 0.9500 . ?
C010 C015 1.392(14) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C017 1.381(13) 4_565 ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C016 C019 1.333(15) . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.364(15) . ?
C019 H019 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O006 Cu01 O006 90.6(3) 10_556 . ?
O006 Cu01 O00V 91.9(3) . . ?
O006 Cu01 O00V 91.9(3) 10_556 . ?
O00D Cu01 O006 173.3(2) . . ?
O00D Cu01 O006 89.1(3) . 10_556 ?
O00D Cu01 O006 173.3(2) 10_556 10_556 ?
O00D Cu01 O006 89.1(3) 10_556 . ?
O00D Cu01 O00D 90.3(4) . 10_556 ?
O00D Cu01 O00V 94.8(3) 10_556 . ?
O00D Cu01 O00V 94.8(3) . . ?
O007 Cu03 O007 89.4(4) 10_556 . ?
O007 Cu03 O00H 93.5(3) . . ?
O007 Cu03 O00H 93.5(3) 10_556 . ?
O00G Cu03 O007 90.4(3) 10_556 . ?
O00G Cu03 O007 172.2(3) . . ?
O00G Cu03 O007 172.2(3) 10_556 10_556 ?
O00G Cu03 O007 90.4(3) . 10_556 ?
O00G Cu03 O00G 88.7(4) . 10_556 ?
O00G Cu03 O00H 94.3(3) 10_556 . ?
O00G Cu03 O00H 94.3(3) . . ?
C00N O005 Cu 121.7(6) . . ?
C00N O005 RhA 121.7(6) . . ?
C00Q O006 Cu01 119.6(6) . . ?
C00Q O006 Rh0A 119.6(6) . . ?
C00Q O007 Cu03 120.7(6) . . ?
C00Q O007 Rh 120.7(6) . . ?
C00N O008 Cu0A 120.6(7) . . ?
C00N O008 Rh0B 120.6(7) . . ?
C00S O009 Cu 120.7(7) . . ?
C00S O009 RhA 120.7(7) . . ?
C011 O00A Cu0A 122.4(6) . . ?
C011 O00A Rh0B 122.4(6) . . ?
C00S O00B Cu0A 121.2(6) . . ?
C00S O00B Rh0B 121.2(6) . . ?
C00P O00C Cu0A 122.9(7) . 11_566 ?
C012 O00D Cu01 124.0(6) . . ?
C012 O00D Rh0A 124.0(6) . . ?
C00P O00E Cu 119.5(7) . 11_566 ?
C011 O00F Cu 116.9(6) . . ?
C011 O00F RhA 116.9(6) . . ?
C012 O00G Cu03 121.2(7) . . ?
C012 O00G Rh 121.2(7) . . ?
Cu03 O00H H00A 109.5 . . ?
Rh O00H H00H 109.5 . . ?
Cu01 O00V H00B 109.48(14) . 10_556 ?
Cu01 O00V H00B 109.5 . . ?
H00B O00V H00B 109.6 . 10_556 ?
H00V O00V H00B 109.6 . 10_556 ?
Rh0A O00V H00B 109.48(14) . 10_556 ?
Rh0A O00V H00V 109.5 . . ?
Cu O00I H00C 113(3) . . ?
Cu O00I H00D 118(6) . . ?
RhA O00I H00C 113(3) . . ?
RhA O00I H00D 118(6) . . ?
H00C O00I H00D 128(7) . . ?
C00K C00J H00J 121.7 . . ?
C00L C00J H00J 121.7 . . ?
C00L C00J C00K 116.6(8) . . ?
C00J C00K C00N 115.3(9) . . ?
C010 C00K C00J 123.1(9) . . ?
C010 C00K C00N 121.4(10) . . ?
C00J C00L C00Q 117.4(9) . . ?
C00W C00L C00J 122.5(9) . . ?
C00W C00L C00Q 120.1(11) . . ?
C00R C00M C00S 120.8(10) . . ?
C00R C00M C014 115.9(10) . . ?
C014 C00M C00S 123.3(10) . . ?
O005 C00N C00K 113.6(9) . . ?
O008 C00N O005 125.3(10) . . ?
O008 C00N C00K 121.1(9) . . ?
Cu0A O00O H00E 93(5) . . ?
Cu0A O00O H00F 103(4) . . ?
Rh0B O00O H00E 93(5) . . ?
Rh0B O00O H00F 103(4) . . ?
H00E O00O H00F 104(7) . . ?
O00C C00P O00E 125.7(10) . . ?
O00C C00P C00Y 118.7(10) . . ?
O00E C00P C00Y 115.6(10) . . ?
O006 C00Q O007 126.3(9) . . ?
O006 C00Q C00L 118.8(10) . . ?
O007 C00Q C00L 114.9(9) . . ?
C00M C00R H00R 118.7 . . ?
C00M C00R C00T 122.7(10) . 4_565 ?
C00T C00R H00R 118.7 4_565 . ?
O009 C00S C00M 114.8(10) . . ?
O00B C00S O009 125.8(10) . . ?
O00B C00S C00M 119.4(9) . . ?
C00R C00T C00Z 119.8(10) 3_655 . ?
C00R C00T C011 119.8(10) 3_655 . ?
C00Z C00T C011 120.3(10) . . ?
C00L C00W H00W 119.5 . . ?
C00L C00W C015 121.0(10) . . ?
C015 C00W H00W 119.5 . . ?
C013 C00X C012 117.5(10) . . ?
C018 C00X C012 123.3(10) . . ?
C018 C00X C013 119.0(10) . . ?
C013 C00Y C00P 116.8(10) . . ?
C013 C00Y C016 120.2(10) . . ?
C016 C00Y C00P 122.9(10) . . ?
C00T C00Z H00Z 120.2 . . ?
C017 C00Z C00T 119.5(10) . . ?
C017 C00Z H00Z 120.2 . . ?
C00K C010 H010 121.3 . . ?
C00K C010 C015 117.4(10) . . ?
C015 C010 H010 121.3 . . ?
O00A C011 O00F 127.8(9) . . ?
O00A C011 C00T 117.8(10) . . ?
O00F C011 C00T 114.4(10) . . ?
O00D C012 O00G 122.6(10) . . ?
O00D C012 C00X 120.5(9) . . ?
O00G C012 C00X 116.9(9) . . ?
C00X C013 H013 120.1 . . ?
C00Y C013 C00X 119.8(10) . . ?
C00Y C013 H013 120.1 . . ?
C00M C014 H014 119.1 . . ?
C017 C014 C00M 121.8(10) 4_565 . ?
C017 C014 H014 119.1 4_565 . ?
C00W C015 C010 119.2(9) . . ?
C00W C015 H015 120.4 . . ?
C010 C015 H015 120.4 . . ?
C00Y C016 H016 119.7 . . ?
C019 C016 C00Y 120.6(12) . . ?
C019 C016 H016 119.7 . . ?
C00Z C017 C014 120.1(10) . 3_655 ?
C00Z C017 H017 120.0 . . ?
C014 C017 H017 120.0 3_655 . ?
C00X C018 H018 119.6 . . ?
C00X C018 C019 120.9(11) . . ?
C019 C018 H018 119.6 . . ?
C016 C019 C018 119.5(12) . . ?
C016 C019 H019 120.2 . . ?
C018 C019 H019 120.2 . . ?
O008 Cu0A O00B 89.2(3) . . ?
O008 Cu0A O00O 94.4(3) . . ?
O00A Cu0A O008 174.2(3) . . ?
O00A Cu0A O00B 90.0(3) . . ?
O00A Cu0A O00C 89.7(3) . 12_656 ?
O00A Cu0A O00O 91.4(3) . . ?
O00B Cu0A O00O 96.4(3) . . ?
O00C Cu0A O008 90.1(3) 12_656 . ?
O00C Cu0A O00B 170.7(3) 12_656 . ?
O00C Cu0A O00O 92.9(3) 12_656 . ?
O005 Cu O009 90.6(3) . . ?
O005 Cu O00F 170.9(3) . . ?
O005 Cu O00I 97.5(3) . . ?
O009 Cu O00F 89.1(3) . . ?
O009 Cu O00I 92.1(3) . . ?
O00E Cu O005 89.2(3) 12_656 . ?
O00E Cu O009 172.9(3) 12_656 . ?
O00E Cu O00F 90.0(3) 12_656 . ?
O00E Cu O00I 94.9(3) 12_656 . ?
O00F Cu O00I 91.7(3) . . ?
O007 Rh O007 89.4(4) 10_556 . ?
O007 Rh O00H 93.5(3) . . ?
O007 Rh O00H 93.5(3) 10_556 . ?
O00G Rh O007 172.2(3) . . ?
O00G Rh O007 172.2(3) 10_556 10_556 ?
O00G Rh O007 90.4(3) . 10_556 ?
O00G Rh O007 90.4(3) 10_556 . ?
O00G Rh O00G 88.7(4) . 10_556 ?
O00G Rh O00H 94.3(3) . . ?
O00G Rh O00H 94.3(3) 10_556 . ?
O006 Rh0A O006 90.6(3) 10_556 . ?
O006 Rh0A O00V 91.9(3) 10_556 . ?
O006 Rh0A O00V 91.9(3) . . ?
O00D Rh0A O006 173.3(2) 10_556 10_556 ?
O00D Rh0A O006 89.1(3) 10_556 . ?
O00D Rh0A O006 89.1(3) . 10_556 ?
O00D Rh0A O006 173.3(2) . . ?
O00D Rh0A O00D 90.3(4) . 10_556 ?
O00D Rh0A O00V 94.8(3) . . ?
O00D Rh0A O00V 94.8(3) 10_556 . ?
O005 RhA O009 90.6(3) . . ?
O005 RhA O00F 170.9(3) . . ?
O005 RhA O00I 97.5(3) . . ?
O009 RhA O00F 89.1(3) . . ?
O009 RhA O00I 92.1(3) . . ?
O00E RhA O005 89.2(3) 12_656 . ?
O00E RhA O009 172.9(3) 12_656 . ?
O00E RhA O00F 90.0(3) 12_656 . ?
O00E RhA O00I 94.9(3) 12_656 . ?
O00F RhA O00I 91.7(3) . . ?
O008 Rh0B O00B 89.2(3) . . ?
O008 Rh0B O00O 94.4(3) . . ?
O00A Rh0B O008 174.2(3) . . ?
O00A Rh0B O00B 90.0(3) . . ?
O00A Rh0B O00C 89.7(3) . 12_656 ?
O00A Rh0B O00O 91.4(3) . . ?
O00B Rh0B O00O 96.4(3) . . ?
O00C Rh0B O008 90.1(3) 12_656 . ?
O00C Rh0B O00B 170.7(3) 12_656 . ?
O00C Rh0B O00O 92.9(3) 12_656 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.513 -0.940 -0.283 14377.2 2933.1 ?

_exptl.absorpt_correction_T_max  1.0
_exptl.absorpt_correction_T_min  0.972829034888
_exptl.absorpt_correction_type   empirical
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT241_shelx               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O00I Check 
RESPONSE: These oxygens correspond to water molecules coordinated to Rh paddle wheel and 
show higher disorder than the atoms of the MOP
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: we attribute this value to the limited resolution 0.98 and 
the data collection geometry in /phi scan aroun one angle
;
####################################################################### 
# 
# 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_HET-MOP-3
_database_code_depnum_ccdc_archive 'CCDC 2190390'
loop_
_audit_author_name
_audit_author_address
'Inhar inhar imaz'
;Catalan institute of nanoscience and nantechnology
Spain
;
_audit_update_record             
;
2022-12-13 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C240 H196 Cu16 N12 O144 Rh8 S8, 6(C4 H9 N O), 3(H2 O)'
_chemical_formula_sum            'C264 H288 Cu16 N18 O153 Rh8 S8'
_chemical_formula_weight         8257.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 '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 0.0089 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0152 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1577 0.1682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -0.7581 1.2109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2429 1.6559 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           201
_space_group_name_H-M_alt        'P n -3'
_space_group_name_Hall           '-P 2ab 2bc 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   40.75040(10)
_cell_length_b                   40.75040(10)
_cell_length_c                   40.75040(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     67669.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    130801
_cell_measurement_theta_max      28.2556189265
_cell_measurement_theta_min      0.807826137381

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.811
_exptl_crystal_F_000             16696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.130
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.946878035972
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
CCP4 7.0.074: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.82653
_diffrn_radiation_type           synchrotron
_diffrn_source                   'ALBA BL13-XALOC, in-vacuum undulator (IVU21)'
_diffrn_radiation_monochromator  'Si 111 channel-cut, cryocooled'
_diffrn_measurement_device_type  'MD2M - Maatel'
_diffrn_measurement_method       'phi scan rotation'
_diffrn_detector_area_resol_mean 
'Pilatus DECTRIS 6M, 424 x 435mm active area, 6 Mpixels'
_diffrn_reflns_number            559063
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         0.822
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        26.383
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14689
_reflns_number_gt                10618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;

Obtained diffraction was weak and we observed some degradation
during the data collection, probably arising from the 
inherent disorder present in these highly porous crystals

 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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       
'DIALS 2theta refinement, DIALS 1.14.5-g19190e3b9-release'
_audit.creation_method           'XIA2 0.5.893-gb176367e-dials-1.14'
_audit_creation_date             2022-02-15
_computing_data_reduction        
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.5-g19190e3b9-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.893-gb176367e-dials-1.14 (Winter, G., 2010)
;

_computing_structure_solution    'SHELXS-97 Sheldrick, G. M. (2008) Acta Cryst.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14689
_refine_ls_number_parameters     682
_refine_ls_number_restraints     533
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1195
_refine_ls_wR_factor_ref         0.3570
_refine_ls_wR_factor_gt          0.3418
_refine_ls_goodness_of_fit_ref   1.475
_refine_ls_restrained_S_all      1.489
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6015(2) 0.1980(2) 0.5852(2) 0.097(2) Uani 1 1 d . . . . .
C2 C 0.5052(2) 0.1761(2) 0.6591(2) 0.091(2) Uani 1 1 d . . . . .
C3A C 0.5806(7) 0.2061(4) 0.6147(6) 0.082(11) Uiso 0.5 1 d D . P A 1
C4A C 0.5530(7) 0.1879(10) 0.6234(8) 0.11(3) Uiso 0.5 1 d D . P A 1
H4A H 0.546307 0.170249 0.609676 0.135 Uiso 0.5 1 calc R U P A 1
C5A C 0.5352(7) 0.1946(5) 0.6513(6) 0.089(10) Uiso 0.5 1 d D . P A 1
C6A C 0.5444(4) 0.2209(4) 0.6704(5) 0.096(6) Uiso 0.5 1 d D . P A 1
H6A H 0.532885 0.225566 0.690150 0.115 Uiso 0.5 1 calc R U P A 1
C7A C 0.5702(4) 0.2405(3) 0.6609(4) 0.093(5) Uiso 0.5 1 d D . P A 1
H7A H 0.575180 0.259777 0.673022 0.111 Uiso 0.3333 1 calc R U P A 1
C8A C 0.5891(4) 0.2324(4) 0.6338(4) 0.085(5) Uiso 0.5 1 d D . P A 1
H8A H 0.607939 0.245043 0.628533 0.102 Uiso 0.5 1 calc R U P A 1
S1A S 0.5806(2) 0.2761(2) 0.6849(2) 0.0435(18) Uiso 0.1667 1 d D . P A 1
O5A O 0.5598(5) 0.2957(5) 0.6652(4) 0.050 Uiso 0.1667 1 d D U P A 1
O6A O 0.5694(5) 0.2707(6) 0.7166(4) 0.061(7) Uiso 0.1667 1 d D . P A 1
O7A O 0.6134(4) 0.2837(7) 0.6807(6) 0.081(8) Uiso 0.1667 1 d D . P A 1
C3B C 0.5785(7) 0.2093(5) 0.6137(7) 0.098(13) Uiso 0.5 1 d D . P A 2
C4B C 0.5529(5) 0.1885(7) 0.6223(5) 0.069(15) Uiso 0.5 1 d D . P A 2
H4B H 0.549494 0.168056 0.611647 0.083 Uiso 0.5 1 calc R U P A 2
C5B C 0.5328(6) 0.1993(5) 0.6470(5) 0.081(9) Uiso 0.5 1 d D . P A 2
C6B C 0.5394(3) 0.2286(4) 0.6616(5) 0.089(6) Uiso 0.5 1 d D . P A 2
H6B H 0.526489 0.235095 0.679935 0.107 Uiso 0.5 1 calc R U P A 2
C7B C 0.5638(4) 0.2490(4) 0.6512(4) 0.103(6) Uiso 0.5 1 d D . P A 2
H7B H 0.566817 0.269604 0.661621 0.123 Uiso 0.3333 1 calc R U P A 2
C8B C 0.5838(5) 0.2402(5) 0.6261(4) 0.094(6) Uiso 0.5 1 d D . P A 2
H8B H 0.600295 0.254427 0.617670 0.113 Uiso 0.5 1 calc R U P A 2
S1B S 0.5714(2) 0.2856(2) 0.6739(2) 0.0409(17) Uiso 0.1667 1 d D . P A 2
O5B O 0.5431(5) 0.3033(6) 0.6689(6) 0.068(6) Uiso 0.1667 1 d D . P A 2
O6B O 0.5769(6) 0.2742(7) 0.7054(5) 0.073(8) Uiso 0.1667 1 d D . P A 2
O7B O 0.6001(4) 0.2989(7) 0.6597(6) 0.080(8) Uiso 0.1667 1 d D . P A 2
C9 C 0.6085(3) 0.2128(3) 0.4991(2) 0.104(2) Uani 1 1 d . U . . .
C10 C 0.5342(3) 0.2128(3) 0.4011(3) 0.110(3) Uani 1 1 d . U . . .
C11 C 0.5910(3) 0.2314(2) 0.4726(2) 0.109(3) Uani 1 1 d . U . . .
C12 C 0.5685(2) 0.2147(3) 0.4503(2) 0.102(2) Uani 1 1 d . U . . .
H12 H 0.563857 0.192033 0.453409 0.122 Uiso 1 1 calc R U . . .
C13 C 0.5546(3) 0.2309(3) 0.4258(2) 0.110(3) Uani 1 1 d . U . . .
C14 C 0.5593(4) 0.2632(3) 0.4216(3) 0.148(4) Uani 1 1 d . U . . .
H14 H 0.549652 0.274177 0.403394 0.177 Uiso 1 1 calc R U . . .
C15 C 0.5787(4) 0.2809(3) 0.4444(4) 0.169(5) Uani 1 1 d D U . . .
H15 H 0.580342 0.304076 0.442834 0.202 Uiso 0.6667 1 calc R U P B 1
S2A S 0.5865(4) 0.3240(3) 0.4363(4) 0.085(3) Uiso 0.1667 1 d D . P C 2
O12A O 0.5625(7) 0.3318(15) 0.4607(8) 0.16(2) Uiso 0.1667 1 d D . P C 2
O13A O 0.6188(5) 0.3314(9) 0.4439(7) 0.100 Uiso 0.1667 1 d D U P C 2
O14A O 0.5758(8) 0.3317(10) 0.4043(6) 0.120(12) Uiso 0.1667 1 d D . P C 2
S2B S 0.5756(5) 0.3256(3) 0.4474(5) 0.108(5) Uiso 0.1667 1 d D . P C 3
O12B O 0.5447(7) 0.3395(12) 0.4419(9) 0.145(16) Uiso 0.1667 1 d D . P C 3
O13B O 0.5906(7) 0.3340(9) 0.4775(6) 0.100 Uiso 0.1667 1 d D U P C 3
O14B O 0.5973(7) 0.3249(9) 0.4207(6) 0.100 Uiso 0.1667 1 d D U P C 3
C16 C 0.5947(4) 0.2649(3) 0.4679(3) 0.142(4) Uani 1 1 d . U . . .
H16 H 0.609098 0.276794 0.481911 0.170 Uiso 1 1 calc R U . . .
C17 C 0.5501(2) 0.1593(2) 0.3325(3) 0.100(2) Uani 1 1 d . U . . .
C18 C 0.6438(2) 0.0826(2) 0.3303(2) 0.0922(19) Uani 1 1 d . U . . .
C19 C 0.5795(2) 0.1467(2) 0.31509(19) 0.0956(18) Uani 1 1 d D U . . .
C20 C 0.59695(19) 0.12055(18) 0.3284(2) 0.0899(18) Uani 1 1 d D U . . .
H20 H 0.589016 0.110168 0.347673 0.108 Uiso 1 1 calc R U . . .
C21 C 0.6254(2) 0.1094(2) 0.31410(19) 0.0936(19) Uani 1 1 d D U . . .
C22 C 0.6365(3) 0.1235(3) 0.2849(2) 0.122(3) Uani 1 1 d D U . . .
H22 H 0.655719 0.115515 0.274411 0.146 Uiso 1 1 calc R U . . .
C23 C 0.6191(3) 0.1493(3) 0.2716(3) 0.148(4) Uani 1 1 d D U . . .
H23 H 0.625807 0.158215 0.251175 0.178 Uiso 0.6667 1 calc R U P D 1
S3A S 0.6386(3) 0.1737(3) 0.2390(3) 0.064(3) Uiso 0.1667 1 d D . P E 2
O19A O 0.6164(5) 0.1524(5) 0.2237(5) 0.050(6) Uiso 0.1667 1 d D . P E 2
O20A O 0.6298(7) 0.2059(5) 0.2416(10) 0.100 Uiso 0.1667 1 d D U P E 2
O21A O 0.6707(5) 0.1663(7) 0.2333(10) 0.114(11) Uiso 0.1667 1 d D . P E 2
S3B S 0.6275(3) 0.1638(3) 0.2306(2) 0.059(2) Uiso 0.1667 1 d D . P E 3
O19B O 0.6008(6) 0.1505(7) 0.2123(8) 0.100 Uiso 0.1667 1 d D U P E 3
O20B O 0.6244(7) 0.1976(5) 0.2323(10) 0.110(12) Uiso 0.1667 1 d D . P E 3
O21B O 0.6574(4) 0.1521(6) 0.2208(6) 0.067(6) Uiso 0.1667 1 d D . P E 3
C24 C 0.5922(3) 0.1623(3) 0.2874(2) 0.128(3) Uani 1 1 d D U . . .
H24 H 0.582286 0.181894 0.279441 0.153 Uiso 1 1 calc R U . . .
C25 C 0.4647(3) 0.1473(3) 0.3220(4) 0.129(4) Uani 1 1 d D . . . .
C26 C 0.3888(3) 0.0529(3) 0.2994(4) 0.133(4) Uani 1 1 d . . . . .
C27A C 0.4410(3) 0.1262(5) 0.2993(5) 0.170(15) Uiso 0.5 1 d D . P F 1
C28A C 0.4253(6) 0.0981(7) 0.3095(5) 0.22(3) Uiso 0.5 1 d D . P F 1
H28A H 0.426900 0.090996 0.331605 0.267 Uiso 0.5 1 calc R U P F 1
C29A C 0.4076(5) 0.0808(5) 0.2875(5) 0.117(8) Uiso 0.5 1 d D . P F 1
C30A C 0.4017(6) 0.0920(6) 0.2569(5) 0.180(12) Uiso 0.5 1 d D . P F 1
H30A H 0.387438 0.080439 0.242586 0.216 Uiso 0.5 1 calc R U P F 1
C31A C 0.4167(7) 0.1204(6) 0.2468(5) 0.211(16) Uiso 0.5 1 d D . P F 1
H31A H 0.412174 0.129759 0.225938 0.253 Uiso 0.3333 1 calc R U P F 1
C32A C 0.4381(6) 0.1344(4) 0.2677(6) 0.167(10) Uiso 0.5 1 d D . P F 1
H32A H 0.452105 0.151163 0.259502 0.201 Uiso 0.5 1 calc R U P F 1
S4A S 0.4086(3) 0.1361(3) 0.2051(5) 0.205(12) Uiso 0.1667 1 d D . P F 1
O26A O 0.413486 0.170768 0.213481 0.100 Uiso 0.1667 1 d D U P F 1
O27A O 0.375072 0.126143 0.195024 0.100 Uiso 0.1667 1 d D U P F 1
O28A O 0.435987 0.116982 0.193401 0.100 Uiso 0.1667 1 d D U P F 1
C27B C 0.4361(3) 0.1337(4) 0.3010(3) 0.121(8) Uiso 0.5 1 d D . P F 2
C28B C 0.4259(4) 0.1013(4) 0.3087(4) 0.087(7) Uiso 0.5 1 d D . P F 2
H28B H 0.437053 0.088899 0.325026 0.104 Uiso 0.5 1 calc R U P F 2
C29B C 0.3988(5) 0.0879(5) 0.2917(4) 0.129(9) Uiso 0.5 1 d D . P F 2
C30B C 0.3842(5) 0.1052(5) 0.2655(5) 0.154(9) Uiso 0.5 1 d D . P F 2
H30B H 0.366730 0.095545 0.253469 0.184 Uiso 0.5 1 calc R U P F 2
C31B C 0.3957(5) 0.1369(5) 0.2571(4) 0.144(8) Uiso 0.5 1 d D . P F 2
H31B H 0.386343 0.148543 0.239164 0.173 Uiso 0.3333 1 calc R U P F 2
C32B C 0.4212(4) 0.1509(4) 0.2756(4) 0.129(7) Uiso 0.5 1 d D . P F 2
H32B H 0.428323 0.172531 0.270702 0.155 Uiso 0.5 1 calc R U P F 2
S4B S 0.3766(4) 0.1618(3) 0.2257(4) 0.197(11) Uiso 0.1667 1 d D . P F 2
O26B O 0.351854 0.174623 0.249082 0.100 Uiso 0.1667 1 d D U P F 2
O27B O 0.364408 0.137161 0.202103 0.100 Uiso 0.1667 1 d D U P F 2
O28B O 0.399081 0.187078 0.212006 0.100 Uiso 0.1667 1 d D U P F 2
C33 C 0.7039(3) 0.2649(3) 0.5422(3) 0.121(3) Uani 1 1 d D U . . .
C34 C 0.7010(5) 0.2652(4) 0.5055(3) 0.185(7) Uani 1 1 d D U . . .
H34A H 0.690380 0.244957 0.498068 0.277 Uiso 1 1 calc R U . . .
H34B H 0.722954 0.266769 0.495740 0.277 Uiso 1 1 calc R U . . .
H34C H 0.687852 0.284143 0.498616 0.277 Uiso 1 1 calc R U . . .
C35 C 0.7238(4) 0.2896(3) 0.5915(3) 0.205(8) Uani 1 1 d D U . . .
H35A H 0.736940 0.308650 0.598105 0.308 Uiso 1 1 calc R U . . .
H35B H 0.701872 0.291261 0.601282 0.308 Uiso 1 1 calc R U . . .
H35C H 0.734466 0.269468 0.599054 0.308 Uiso 1 1 calc R U . . .
C36 C 0.7345(4) 0.3178(4) 0.5379(3) 0.194(7) Uani 1 1 d D U . . .
H36A H 0.746065 0.332114 0.553358 0.292 Uiso 1 1 calc R U . . .
H36B H 0.749789 0.310287 0.520923 0.292 Uiso 1 1 calc R U . . .
H36C H 0.716520 0.330069 0.527567 0.292 Uiso 1 1 calc R U . . .
C37 C 0.5113(5) 0.2679(4) 0.3002(4) 0.211(3) Uani 1 1 d D . . . .
C38 C 0.5478(5) 0.2627(5) 0.3044(5) 0.211(3) Uani 1 1 d D . . . .
H38A H 0.559679 0.281191 0.294691 0.317 Uiso 1 1 calc R U . . .
H38B H 0.552999 0.261110 0.327772 0.317 Uiso 1 1 calc R U . . .
H38C H 0.554264 0.242319 0.293312 0.317 Uiso 1 1 calc R U . . .
C39 C 0.4687(3) 0.2894(3) 0.2775(3) 0.211(3) Uani 1 1 d D . . . .
H39A H 0.460868 0.306997 0.263104 0.317 Uiso 1 1 calc R U . . .
H39B H 0.463112 0.268071 0.267799 0.317 Uiso 1 1 calc R U . . .
H39C H 0.458224 0.291367 0.299034 0.317 Uiso 1 1 calc R U . . .
C40 C 0.5196(4) 0.3202(4) 0.2666(5) 0.211(3) Uani 1 1 d D . . . .
H40A H 0.503377 0.331716 0.253102 0.317 Uiso 1 1 calc R U . . .
H40B H 0.527541 0.334875 0.283898 0.317 Uiso 1 1 calc R U . . .
H40C H 0.538048 0.313274 0.252829 0.317 Uiso 1 1 calc R U . . .
C41 C 0.6064(5) 0.3210(5) 0.7877(5) 0.259(4) Uani 1 1 d D . . . .
C42 C 0.5741(5) 0.3310(6) 0.7739(6) 0.259(4) Uani 1 1 d D . . . .
H42A H 0.566938 0.351460 0.784356 0.388 Uiso 1 1 calc R U . . .
H42B H 0.576270 0.334529 0.750172 0.388 Uiso 1 1 calc R U . . .
H42C H 0.557938 0.313764 0.778010 0.388 Uiso 1 1 calc R U . . .
C43 C 0.6456(5) 0.3304(6) 0.8304(6) 0.259(4) Uani 1 1 d D . . . .
H43A H 0.651445 0.346929 0.846869 0.388 Uiso 1 1 calc R U . . .
H43B H 0.640214 0.309692 0.841435 0.388 Uiso 1 1 calc R U . . .
H43C H 0.664274 0.326913 0.815612 0.388 Uiso 1 1 calc R U . . .
C44 C 0.6005(5) 0.3712(5) 0.8233(6) 0.259(4) Uani 1 1 d D . . . .
H44A H 0.613725 0.381489 0.840583 0.388 Uiso 1 1 calc R U . . .
H44B H 0.597586 0.386706 0.805163 0.388 Uiso 1 1 calc R U . . .
H44C H 0.578957 0.365236 0.832260 0.388 Uiso 1 1 calc R U . . .
O1 O 0.62774(14) 0.21354(15) 0.58205(15) 0.1000(17) Uani 1 1 d . . . . .
O2 O 0.59251(13) 0.17280(16) 0.56925(14) 0.0948(16) Uani 1 1 d . . . . .
O3 O 0.49830(14) 0.15222(15) 0.64096(14) 0.0949(16) Uani 1 1 d . . . . .
O4 O 0.49118(14) 0.18325(15) 0.68588(15) 0.0987(17) Uani 1 1 d . . . . .
O8 O 0.59989(16) 0.18281(16) 0.50223(14) 0.0991(17) Uani 1 1 d . . . . .
O9 O 0.62939(18) 0.22699(16) 0.51505(17) 0.1126(19) Uani 1 1 d . . . . .
O10 O 0.5258(2) 0.22658(17) 0.37537(16) 0.119(2) Uani 1 1 d . . . . .
O11 O 0.52689(17) 0.18350(19) 0.40855(15) 0.1127(19) Uani 1 1 d . . . . .
O15 O 0.53730(16) 0.18643(15) 0.32145(15) 0.1044(17) Uani 1 1 d . . . . .
O16 O 0.53871(15) 0.14274(16) 0.35583(16) 0.1048(17) Uani 1 1 d . . . . .
O17 O 0.63204(14) 0.06905(14) 0.35451(15) 0.0953(16) Uani 1 1 d . . . . .
O18 O 0.67297(15) 0.07625(14) 0.31823(14) 0.0988(16) Uani 1 1 d . . . . .
O22 O 0.4708(2) 0.1772(2) 0.3140(2) 0.144(3) Uani 1 1 d . . . . .
O23 O 0.47172(17) 0.13424(17) 0.34789(18) 0.1098(19) Uani 1 1 d . . . . .
O24 O 0.39954(18) 0.04051(18) 0.3262(2) 0.119(2) Uani 1 1 d . . . . .
O25 O 0.3664(2) 0.0418(2) 0.2826(2) 0.146(3) Uani 1 1 d . . . . .
O29 O 0.5871(2) 0.1127(2) 0.5279(3) 0.176(4) Uani 1 1 d . . . . .
O30 O 0.69104(16) 0.24307(16) 0.55752(15) 0.1081(19) Uani 1 1 d D . . . .
O31 O 0.5022(4) 0.1130(3) 0.4129(3) 0.211(5) Uani 1 1 d . . . . .
O32 O 0.4980(3) 0.2467(3) 0.3112(3) 0.211(3) Uani 1 1 d D . . . .
O33 O 0.6209(4) 0.2954(4) 0.7780(5) 0.259(4) Uani 1 1 d D . . . .
O34 O 0.6082(3) 0.250000 0.750000 0.143(4) Uani 1 2 d DS T P . .
N1 N 0.7209(2) 0.2890(2) 0.5557(2) 0.137(3) Uani 1 1 d D U . . .
N2 N 0.5047(3) 0.2919(3) 0.2812(4) 0.211(3) Uani 1 1 d D . . . .
N3 N 0.6171(4) 0.3418(5) 0.8114(5) 0.259(4) Uani 1 1 d D . . . .
Rh01 Rh 0.61986(2) 0.15383(2) 0.53485(2) 0.0935(4) Uani 0.3333 1 d . . P . 1
Cu01 Cu 0.61986(2) 0.15383(2) 0.53485(2) 0.0935(4) Uani 0.6667 1 d . . P . 2
Rh02 Rh 0.65876(2) 0.20368(2) 0.54641(2) 0.0952(4) Uani 0.3333 1 d . . P . 1
Cu02 Cu 0.65876(2) 0.20368(2) 0.54641(2) 0.0952(4) Uani 0.6667 1 d . . P . 2
Rh03 Rh 0.49803(3) 0.20553(3) 0.34181(3) 0.1074(4) Uani 0.3333 1 d . . P G 1
Cu03 Cu 0.49803(3) 0.20553(3) 0.34181(3) 0.1074(4) Uani 0.6667 1 d . . P G 2
Rh04 Rh 0.49940(3) 0.15514(3) 0.38058(3) 0.1064(4) Uani 0.3333 1 d . . P . 1
Cu04 Cu 0.49940(3) 0.15514(3) 0.38058(3) 0.1064(4) Uani 0.6667 1 d . . P . 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.251(11) . ?
C1 O2 1.269(11) . ?
C1 C3A 1.51(4) . ?
C1 C3B 1.56(4) . ?
C2 O3 1.255(10) . ?
C2 O4 1.264(10) . ?
C2 C5A 1.47(3) . ?
C2 C5B 1.55(3) . ?
C3A C8A 1.370(13) . ?
C3A C4A 1.393(11) . ?
C4A C5A 1.377(14) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.378(13) . ?
C6A C7A 1.378(13) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.384(12) . ?
C7A S1A 1.799(11) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
S1A O7A 1.383(15) . ?
S1A O6A 1.390(16) . ?
S1A O5A 1.416(13) . ?
C3B C8B 1.374(13) . ?
C3B C4B 1.389(13) . ?
C4B C5B 1.371(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.361(13) . ?
C6B C7B 1.364(13) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.356(13) . ?
C7B S1B 1.783(13) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
S1B O5B 1.378(16) . ?
S1B O6B 1.384(16) . ?
S1B O7B 1.413(15) . ?
C9 O9 1.218(12) . ?
C9 O8 1.276(12) . ?
C9 C11 1.500(15) . ?
C10 O10 1.237(12) . ?
C10 O11 1.268(12) . ?
C10 C13 1.500(15) . ?
C11 C16 1.389(15) . ?
C11 C12 1.457(14) . ?
C12 C13 1.326(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.342(16) . ?
C14 C15 1.418(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.329(17) . ?
C15 S2A 1.817(13) . ?
C15 S2B 1.833(14) . ?
C15 H15 0.9500 . ?
S2A O13A 1.384(17) . ?
S2A O14A 1.412(17) . ?
S2A O12A 1.432(14) . ?
S2B O12B 1.397(17) . ?
S2B O14B 1.403(17) . ?
S2B O13B 1.413(17) . ?
C16 H16 0.9500 . ?
C17 O16 1.256(11) . ?
C17 O15 1.303(11) . ?
C17 C19 1.484(13) . ?
C18 O17 1.228(10) . ?
C18 O18 1.314(11) . ?
C18 C21 1.479(12) . ?
C19 C20 1.390(9) . ?
C19 C24 1.395(10) . ?
C20 C21 1.376(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(9) . ?
C22 C23 1.377(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(10) . ?
C23 S3B 1.806(11) . ?
C23 S3A 1.842(11) . ?
C23 H23 0.9500 . ?
S3A O21A 1.363(17) . ?
S3A O20A 1.364(16) . ?
S3A O19A 1.401(13) . ?
S3B O21B 1.370(16) . ?
S3B O20B 1.386(17) . ?
S3B O19B 1.424(17) . ?
C24 H24 0.9500 . ?
C25 O23 1.215(15) . ?
C25 O22 1.286(14) . ?
C25 C27B 1.551(18) . ?
C25 C27A 1.591(19) . ?
C26 O25 1.227(14) . ?
C26 O24 1.280(16) . ?
C26 C29A 1.46(2) . ?
C26 C29B 1.52(2) . ?
C27A C32A 1.334(15) . ?
C27A C28A 1.375(16) . ?
C28A C29A 1.348(16) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.349(15) . ?
C30A C31A 1.370(16) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.348(16) . ?
C31A S4A 1.844(16) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
S4A O28A 1.441(11) . ?
S4A O26A 1.468(10) . ?
S4A O27A 1.483(11) . ?
C27B C32B 1.388(14) . ?
C27B C28B 1.419(14) . ?
C28B C29B 1.416(15) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.408(15) . ?
C30B C31B 1.418(15) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.404(14) . ?
C31B S4B 1.810(15) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
S4B O27B 1.474(12) . ?
S4B O26B 1.483(12) . ?
S4B O28B 1.488(12) . ?
C33 O30 1.206(10) . ?
C33 N1 1.322(11) . ?
C33 C34 1.500(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N1 1.462(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N1 1.491(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O32 1.116(14) . ?
C37 N2 1.276(14) . ?
C37 C38 1.509(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N2 1.477(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N2 1.433(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O33 1.262(16) . ?
C41 N3 1.356(17) . ?
C41 C42 1.489(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N3 1.472(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N3 1.462(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 Cu02 1.967(6) . ?
O1 Rh02 1.967(6) . ?
O2 Cu01 1.951(6) . ?
O2 Rh01 1.951(6) . ?
O3 Rh01 1.960(6) 18_656 ?
O4 Rh02 1.967(5) 18_656 ?
O8 Cu01 1.955(6) . ?
O8 Rh01 1.955(6) . ?
O9 Cu02 1.992(8) . ?
O9 Rh02 1.992(8) . ?
O10 Cu03 1.971(7) . ?
O10 Rh03 1.971(7) . ?
O11 Cu04 1.972(7) . ?
O11 Rh04 1.972(7) . ?
O15 Cu03 1.963(6) . ?
O15 Rh03 1.963(6) . ?
O16 Cu04 1.959(6) . ?
O16 Rh04 1.959(6) . ?
O17 Rh01 1.955(6) 24_656 ?
O18 Rh02 1.981(7) 24_656 ?
O22 Cu03 1.963(9) . ?
O22 Rh03 1.963(9) . ?
O23 Cu04 1.942(7) . ?
O23 Rh04 1.942(7) . ?
O24 Rh04 1.955(7) 6 ?
O25 Rh03 1.969(8) 6 ?
O29 Cu01 2.162(7) . ?
O29 Rh01 2.162(7) . ?
O30 Cu02 2.124(6) . ?
O30 Rh02 2.124(6) . ?
O31 Cu04 2.166(9) . ?
O31 Rh04 2.166(9) . ?
O32 Cu03 2.091(10) . ?
O32 Rh03 2.091(10) . ?
Rh01 Rh02 2.6197(12) . ?
Cu01 Cu02 2.6197(12) . ?
Rh03 Rh04 2.5916(14) . ?
Cu03 Cu04 2.5916(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 127.1(8) . . ?
O1 C1 C3A 117.0(11) . . ?
O2 C1 C3A 115.0(11) . . ?
O1 C1 C3B 116.1(11) . . ?
O2 C1 C3B 116.6(11) . . ?
O3 C2 O4 125.9(8) . . ?
O3 C2 C5A 117.0(11) . . ?
O4 C2 C5A 116.4(11) . . ?
O3 C2 C5B 116.5(10) . . ?
O4 C2 C5B 117.5(10) . . ?
C8A C3A C4A 118(3) . . ?
C8A C3A C1 119(2) . . ?
C4A C3A C1 123(2) . . ?
C5A C4A C3A 122(4) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C4A C5A C6A 119(3) . . ?
C4A C5A C2 121(2) . . ?
C6A C5A C2 120(2) . . ?
C5A C6A C7A 120.0(19) . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A C8A 120.7(14) . . ?
C6A C7A S1A 119.6(12) . . ?
C8A C7A S1A 119.6(11) . . ?
C6A C7A H7A 119.6 . . ?
C8A C7A H7A 119.6 . . ?
S1A C7A H7A 2.2 . . ?
C3A C8A C7A 120(2) . . ?
C3A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
O7A S1A O6A 117.9(11) . . ?
O7A S1A O5A 112.4(10) . . ?
O6A S1A O5A 114.8(10) . . ?
O7A S1A C7A 110.0(14) . . ?
O6A S1A C7A 107.5(12) . . ?
O5A S1A C7A 90.4(11) . . ?
C8B C3B C4B 126(3) . . ?
C8B C3B C1 117(2) . . ?
C4B C3B C1 117.2(19) . . ?
C5B C4B C3B 116(3) . . ?
C5B C4B H4B 122.0 . . ?
C3B C4B H4B 122.0 . . ?
C6B C5B C4B 119(2) . . ?
C6B C5B C2 122.6(17) . . ?
C4B C5B C2 118.1(18) . . ?
C5B C6B C7B 122.7(18) . . ?
C5B C6B H6B 118.6 . . ?
C7B C6B H6B 118.6 . . ?
C8B C7B C6B 121.0(15) . . ?
C8B C7B S1B 120.4(13) . . ?
C6B C7B S1B 118.3(12) . . ?
C8B C7B H7B 119.5 . . ?
C6B C7B H7B 119.5 . . ?
S1B C7B H7B 5.6 . . ?
C7B C8B C3B 115(2) . . ?
C7B C8B H8B 122.5 . . ?
C3B C8B H8B 122.5 . . ?
O5B S1B O6B 116.7(11) . . ?
O5B S1B O7B 115.5(11) . . ?
O6B S1B O7B 112.1(11) . . ?
O5B S1B C7B 102.4(13) . . ?
O6B S1B C7B 103.3(15) . . ?
O7B S1B C7B 104.7(13) . . ?
O9 C9 O8 126.5(10) . . ?
O9 C9 C11 118.4(9) . . ?
O8 C9 C11 115.1(9) . . ?
O10 C10 O11 124.4(10) . . ?
O10 C10 C13 120.0(10) . . ?
O11 C10 C13 115.6(9) . . ?
C16 C11 C12 116.3(10) . . ?
C16 C11 C9 123.0(10) . . ?
C12 C11 C9 120.7(9) . . ?
C13 C12 C11 120.3(9) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 121.7(11) . . ?
C12 C13 C10 119.9(10) . . ?
C14 C13 C10 118.3(10) . . ?
C13 C14 C15 119.6(11) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.9(10) . . ?
C16 C15 S2A 121.2(12) . . ?
C14 C15 S2A 118.1(11) . . ?
C16 C15 S2B 118.2(12) . . ?
C14 C15 S2B 120.7(12) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
O13A S2A O14A 116.9(13) . . ?
O13A S2A O12A 116.6(13) . . ?
O14A S2A O12A 112.4(13) . . ?
O13A S2A C15 109.6(17) . . ?
O14A S2A C15 109.2(19) . . ?
O12A S2A C15 88(3) . . ?
O12B S2B O14B 116.9(14) . . ?
O12B S2B O13B 115.5(13) . . ?
O14B S2B O13B 114.1(13) . . ?
O12B S2B C15 117(2) . . ?
O14B S2B C15 83.2(18) . . ?
O13B S2B C15 105.6(17) . . ?
C15 C16 C11 121.8(12) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
O16 C17 O15 124.6(9) . . ?
O16 C17 C19 118.4(8) . . ?
O15 C17 C19 116.9(8) . . ?
O17 C18 O18 124.4(8) . . ?
O17 C18 C21 119.7(8) . . ?
O18 C18 C21 115.9(7) . . ?
C20 C19 C24 118.5(7) . . ?
C20 C19 C17 119.4(7) . . ?
C24 C19 C17 121.8(7) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.8(7) . . ?
C20 C21 C18 118.8(7) . . ?
C22 C21 C18 121.4(7) . . ?
C23 C22 C21 118.8(7) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.4(7) . . ?
C22 C23 S3B 121.1(7) . . ?
C24 C23 S3B 117.1(7) . . ?
C22 C23 S3A 118.3(7) . . ?
C24 C23 S3A 118.1(7) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O21A S3A O20A 118.7(12) . . ?
O21A S3A O19A 113.8(11) . . ?
O20A S3A O19A 117.5(12) . . ?
O21A S3A C23 114.6(17) . . ?
O20A S3A C23 110.6(17) . . ?
O19A S3A C23 73.0(11) . . ?
O21B S3B O20B 116.2(13) . . ?
O21B S3B O19B 113.2(12) . . ?
O20B S3B O19B 109.5(12) . . ?
O21B S3B C23 108.9(13) . . ?
O20B S3B C23 105.2(19) . . ?
O19B S3B C23 102.6(17) . . ?
C23 C24 C19 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
O23 C25 O22 126.2(11) . . ?
O23 C25 C27B 120.1(11) . . ?
O22 C25 C27B 110.0(13) . . ?
O23 C25 C27A 114.3(13) . . ?
O22 C25 C27A 118.7(14) . . ?
O25 C26 O24 125.9(11) . . ?
O25 C26 C29A 119.5(16) . . ?
O24 C26 C29A 114.3(13) . . ?
O25 C26 C29B 115.4(14) . . ?
O24 C26 C29B 117.2(12) . . ?
C32A C27A C28A 117.3(10) . . ?
C32A C27A C25 118.6(19) . . ?
C28A C27A C25 123.8(19) . . ?
C29A C28A C27A 118.9(10) . . ?
C29A C28A H28A 120.6 . . ?
C27A C28A H28A 120.6 . . ?
C28A C29A C30A 122.2(10) . . ?
C28A C29A C26 117.9(18) . . ?
C30A C29A C26 118.6(18) . . ?
C29A C30A C31A 118.9(10) . . ?
C29A C30A H30A 120.5 . . ?
C31A C30A H30A 120.5 . . ?
C32A C31A C30A 117.1(10) . . ?
C32A C31A S4A 123.5(17) . . ?
C30A C31A S4A 119.3(17) . . ?
C32A C31A H31A 121.4 . . ?
C30A C31A H31A 121.4 . . ?
S4A C31A H31A 3.6 . . ?
C27A C32A C31A 124.1(10) . . ?
C27A C32A H32A 118.0 . . ?
C31A C32A H32A 118.0 . . ?
O28A S4A O26A 119.5(8) . . ?
O28A S4A O27A 118.3(8) . . ?
O26A S4A O27A 116.8(8) . . ?
O28A S4A C31A 88.8(11) . . ?
O26A S4A C31A 95.5(12) . . ?
O27A S4A C31A 109.0(14) . . ?
C32B C27B C28B 120.5(9) . . ?
C32B C27B C25 124.1(13) . . ?
C28B C27B C25 115.3(13) . . ?
C29B C28B C27B 118.5(9) . . ?
C29B C28B H28B 120.8 . . ?
C27B C28B H28B 120.8 . . ?
C30B C29B C28B 120.5(9) . . ?
C30B C29B C26 121.0(14) . . ?
C28B C29B C26 118.0(14) . . ?
C29B C30B C31B 120.0(10) . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 118.9(9) . . ?
C32B C31B S4B 118.2(13) . . ?
C30B C31B S4B 122.7(12) . . ?
C32B C31B H31B 120.5 . . ?
C30B C31B H31B 120.5 . . ?
S4B C31B H31B 5.2 . . ?
C27B C32B C31B 121.3(9) . . ?
C27B C32B H32B 119.4 . . ?
C31B C32B H32B 119.4 . . ?
O27B S4B O26B 115.5(9) . . ?
O27B S4B O28B 115.8(8) . . ?
O26B S4B O28B 114.5(9) . . ?
O27B S4B C31B 102.9(10) . . ?
O26B S4B C31B 92.0(10) . . ?
O28B S4B C31B 112.7(11) . . ?
O30 C33 N1 123.9(10) . . ?
O30 C33 C34 119.3(9) . . ?
N1 C33 C34 116.8(10) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O32 C37 N2 137.1(19) . . ?
O32 C37 C38 109.0(15) . . ?
N2 C37 C38 112.7(15) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O33 C41 N3 126(2) . . ?
O33 C41 C42 122(2) . . ?
N3 C41 C42 112.4(18) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 O1 Cu02 121.5(5) . . ?
C1 O1 Rh02 121.5(5) . . ?
C1 O2 Cu01 121.6(5) . . ?
C1 O2 Rh01 121.6(5) . . ?
C2 O3 Rh01 121.2(5) . 18_656 ?
C2 O4 Rh02 123.6(5) . 18_656 ?
C9 O8 Cu01 122.1(6) . . ?
C9 O8 Rh01 122.1(6) . . ?
C9 O9 Cu02 122.4(7) . . ?
C9 O9 Rh02 122.4(7) . . ?
C10 O10 Cu03 123.3(7) . . ?
C10 O10 Rh03 123.3(7) . . ?
C10 O11 Cu04 123.1(6) . . ?
C10 O11 Rh04 123.1(6) . . ?
C17 O15 Cu03 121.2(6) . . ?
C17 O15 Rh03 121.2(6) . . ?
C17 O16 Cu04 123.7(6) . . ?
C17 O16 Rh04 123.7(6) . . ?
C18 O17 Rh01 125.0(6) . 24_656 ?
C18 O18 Rh02 121.1(5) . 24_656 ?
C25 O22 Cu03 121.2(8) . . ?
C25 O22 Rh03 121.2(8) . . ?
C25 O23 Cu04 122.7(7) . . ?
C25 O23 Rh04 122.7(7) . . ?
C26 O24 Rh04 121.7(7) . 6 ?
C26 O25 Rh03 122.9(9) . 6 ?
C33 O30 Cu02 135.6(6) . . ?
C33 O30 Rh02 135.6(6) . . ?
C37 O32 Cu03 149.4(14) . . ?
C37 O32 Rh03 149.4(14) . . ?
C33 N1 C35 118.2(10) . . ?
C33 N1 C36 125.2(10) . . ?
C35 N1 C36 116.2(9) . . ?
C37 N2 C40 141.1(15) . . ?
C37 N2 C39 102.8(12) . . ?
C40 N2 C39 115.7(11) . . ?
C41 N3 C44 126.9(19) . . ?
C41 N3 C43 115.6(19) . . ?
C44 N3 C43 116.8(18) . . ?
O2 Rh01 O17 88.4(3) . 18_656 ?
O2 Rh01 O8 90.7(3) . . ?
O17 Rh01 O8 168.9(2) 18_656 . ?
O2 Rh01 O3 170.4(2) . 24_656 ?
O17 Rh01 O3 90.6(3) 18_656 24_656 ?
O8 Rh01 O3 88.5(3) . 24_656 ?
O2 Rh01 O29 92.8(4) . . ?
O17 Rh01 O29 94.1(3) 18_656 . ?
O8 Rh01 O29 97.0(4) . . ?
O3 Rh01 O29 96.8(4) 24_656 . ?
O2 Rh01 Rh02 84.79(17) . . ?
O17 Rh01 Rh02 84.30(16) 18_656 . ?
O8 Rh01 Rh02 84.60(18) . . ?
O3 Rh01 Rh02 85.65(17) 24_656 . ?
O29 Rh01 Rh02 177.1(3) . . ?
O2 Cu01 O17 88.4(3) . 18_656 ?
O2 Cu01 O8 90.7(3) . . ?
O17 Cu01 O8 168.9(2) 18_656 . ?
O2 Cu01 O3 170.4(2) . 24_656 ?
O17 Cu01 O3 90.6(3) 18_656 24_656 ?
O8 Cu01 O3 88.5(3) . 24_656 ?
O2 Cu01 O29 92.8(4) . . ?
O17 Cu01 O29 94.1(3) 18_656 . ?
O8 Cu01 O29 97.0(4) . . ?
O3 Cu01 O29 96.8(4) 24_656 . ?
O2 Cu01 Cu02 84.79(17) . . ?
O17 Cu01 Cu02 84.30(16) 18_656 . ?
O8 Cu01 Cu02 84.60(18) . . ?
O3 Cu01 Cu02 85.65(17) 24_656 . ?
O29 Cu01 Cu02 177.1(3) . . ?
O4 Rh02 O1 167.5(2) 24_656 . ?
O4 Rh02 O18 90.3(3) 24_656 18_656 ?
O1 Rh02 O18 88.9(3) . 18_656 ?
O4 Rh02 O9 88.9(3) 24_656 . ?
O1 Rh02 O9 89.4(3) . . ?
O18 Rh02 O9 168.4(2) 18_656 . ?
O4 Rh02 O30 97.5(2) 24_656 . ?
O1 Rh02 O30 95.0(2) . . ?
O18 Rh02 O30 93.1(3) 18_656 . ?
O9 Rh02 O30 98.5(3) . . ?
O4 Rh02 Rh01 83.16(16) 24_656 . ?
O1 Rh02 Rh01 84.39(16) . . ?
O18 Rh02 Rh01 84.65(16) 18_656 . ?
O9 Rh02 Rh01 83.73(19) . . ?
O30 Rh02 Rh01 177.6(2) . . ?
O4 Cu02 O1 167.5(2) 24_656 . ?
O4 Cu02 O18 90.3(3) 24_656 18_656 ?
O1 Cu02 O18 88.9(3) . 18_656 ?
O4 Cu02 O9 88.9(3) 24_656 . ?
O1 Cu02 O9 89.4(3) . . ?
O18 Cu02 O9 168.4(2) 18_656 . ?
O4 Cu02 O30 97.5(2) 24_656 . ?
O1 Cu02 O30 95.0(2) . . ?
O18 Cu02 O30 93.1(3) 18_656 . ?
O9 Cu02 O30 98.5(3) . . ?
O4 Cu02 Cu01 83.16(16) 24_656 . ?
O1 Cu02 Cu01 84.39(16) . . ?
O18 Cu02 Cu01 84.65(16) 18_656 . ?
O9 Cu02 Cu01 83.73(19) . . ?
O30 Cu02 Cu01 177.6(2) . . ?
O22 Rh03 O15 89.1(3) . . ?
O22 Rh03 O25 88.4(4) . 12 ?
O15 Rh03 O25 170.1(3) . 12 ?
O22 Rh03 O10 169.0(3) . . ?
O15 Rh03 O10 89.9(3) . . ?
O25 Rh03 O10 90.8(4) 12 . ?
O22 Rh03 O32 97.3(5) . . ?
O15 Rh03 O32 93.9(4) . . ?
O25 Rh03 O32 96.0(4) 12 . ?
O10 Rh03 O32 93.7(4) . . ?
O22 Rh03 Rh04 84.2(2) . . ?
O15 Rh03 Rh04 85.75(17) . . ?
O25 Rh03 Rh04 84.4(2) 12 . ?
O10 Rh03 Rh04 84.80(19) . . ?
O32 Rh03 Rh04 178.5(4) . . ?
O22 Cu03 O15 89.1(3) . . ?
O22 Cu03 O25 88.4(4) . 12 ?
O15 Cu03 O25 170.1(3) . 12 ?
O22 Cu03 O10 169.0(3) . . ?
O15 Cu03 O10 89.9(3) . . ?
O25 Cu03 O10 90.8(4) 12 . ?
O22 Cu03 O32 97.3(5) . . ?
O15 Cu03 O32 93.9(4) . . ?
O25 Cu03 O32 96.0(4) 12 . ?
O10 Cu03 O32 93.7(4) . . ?
O22 Cu03 Cu04 84.2(2) . . ?
O15 Cu03 Cu04 85.75(17) . . ?
O25 Cu03 Cu04 84.4(2) 12 . ?
O10 Cu03 Cu04 84.80(19) . . ?
O32 Cu03 Cu04 178.5(4) . . ?
O23 Rh04 O24 87.6(3) . 12 ?
O23 Rh04 O16 90.5(3) . . ?
O24 Rh04 O16 169.8(3) 12 . ?
O23 Rh04 O11 169.5(3) . . ?
O24 Rh04 O11 90.9(3) 12 . ?
O16 Rh04 O11 89.1(3) . . ?
O23 Rh04 O31 95.8(5) . . ?
O24 Rh04 O31 96.4(4) 12 . ?
O16 Rh04 O31 93.7(4) . . ?
O11 Rh04 O31 94.7(5) . . ?
O23 Rh04 Rh03 85.2(2) . . ?
O24 Rh04 Rh03 85.1(2) 12 . ?
O16 Rh04 Rh03 84.73(18) . . ?
O11 Rh04 Rh03 84.3(2) . . ?
O31 Rh04 Rh03 178.2(4) . . ?
O23 Cu04 O24 87.6(3) . 12 ?
O23 Cu04 O16 90.5(3) . . ?
O24 Cu04 O16 169.8(3) 12 . ?
O23 Cu04 O11 169.5(3) . . ?
O24 Cu04 O11 90.9(3) 12 . ?
O16 Cu04 O11 89.1(3) . . ?
O23 Cu04 O31 95.8(5) . . ?
O24 Cu04 O31 96.4(4) 12 . ?
O16 Cu04 O31 93.7(4) . . ?
O11 Cu04 O31 94.7(5) . . ?
O23 Cu04 Cu03 85.2(2) . . ?
O24 Cu04 Cu03 85.1(2) 12 . ?
O16 Cu04 Cu03 84.73(18) . . ?
O11 Cu04 Cu03 84.3(2) . . ?
O31 Cu04 Cu03 178.2(4) . . ?

_refine_diff_density_max         1.811
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.150


