# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_coacac_dpndi
_database_code_depnum_ccdc_archive 'CCDC 2004231'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-05-16 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Co N4 O8, 2(C4 H9 N O)'
_chemical_formula_sum            'C42 H44 Co N6 O10'
_chemical_formula_weight         851.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2874(6)
_cell_length_b                   19.8376(9)
_cell_length_c                   11.0367(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.416(6)
_cell_angle_gamma                90
_cell_volume                     2096.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8510
_cell_measurement_theta_min      2.3610
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18560
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.742
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    1.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476974000
_diffrn_orient_matrix_UB_12      0.0040517000
_diffrn_orient_matrix_UB_13      0.0323494000
_diffrn_orient_matrix_UB_21      0.0541696000
_diffrn_orient_matrix_UB_22      -0.0071122000
_diffrn_orient_matrix_UB_23      0.0603817000
_diffrn_orient_matrix_UB_31      0.0166826000
_diffrn_orient_matrix_UB_32      0.0348058000
_diffrn_orient_matrix_UB_33      0.0086363000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4183
_reflns_number_total             5976
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5976
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.6783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1141
_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 C(H,H,H,H,H,H) groups
2. Others
 Sof(H00W)=Sof(H00X)=Sof(H00Y)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(N00U)=
 Sof(C00V)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(C00Q)=Sof(H00L)=Sof(H00M)=Sof(H00P)=Sof(C00R)=Sof(H00Q)=Sof(H00R)=
 Sof(H00S)=Sof(H00T)=Sof(H00U)=Sof(H00V)=Sof(N00T)=Sof(C00U)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K), C00N(H00N),
 C00O(H00O)
3.b Idealised Me refined as rotating group:
 C00J(H00A,H00B,H00C), C00P(H00E,H00I,H00J), C00Q(H00L,H00M,H00P), C00R(H00Q,
 H00R,H00S), C00S(H00T,H00U,H00V), C00S(H00W,H00X,H00Y), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 0.500000 0.01422(9) Uani 1 2 d S T P . .
O002 O 0.54619(12) 0.00163(5) 0.33375(10) 0.0191(2) Uani 1 1 d . . . . .
O003 O 0.70830(12) -0.00639(5) 0.60967(10) 0.0182(2) Uani 1 1 d . . . . .
O004 O 0.26055(12) 0.32252(6) 0.42275(12) 0.0251(3) Uani 1 1 d . . . . .
O005 O 0.73691(12) 0.32143(6) 0.57020(11) 0.0231(3) Uani 1 1 d . . . . .
N006 N 0.50050(13) 0.10967(7) 0.50493(12) 0.0170(3) Uani 1 1 d . . . . .
N007 N 0.49910(13) 0.32239(6) 0.50601(11) 0.0168(3) Uani 1 1 d . . . . .
O6 O 0.52305(17) 0.36664(8) 0.25682(13) 0.0441(4) Uani 1 1 d . . . . .
C009 C 0.50000(16) 0.46437(7) 0.49900(13) 0.0145(3) Uani 1 1 d . . . . .
C00A C 0.49867(16) 0.24984(8) 0.50535(15) 0.0170(3) Uani 1 1 d . . . . .
C00B C 0.62859(16) 0.42926(7) 0.53825(13) 0.0146(3) Uani 1 1 d . . . . .
C00C C 0.62938(16) 0.57033(8) 0.54158(14) 0.0155(3) Uani 1 1 d . . . . .
C00D C 0.44516(17) 0.21475(8) 0.38884(14) 0.0200(3) Uani 1 1 d . . . . .
H00D H 0.407726 0.237913 0.308123 0.024 Uiso 1 1 calc R . . . .
C00E C 0.79949(17) -0.02791(9) 0.56749(15) 0.0201(3) Uani 1 1 d . . . . .
C00F C 0.55216(17) 0.14459(8) 0.61629(15) 0.0200(3) Uani 1 1 d . . . . .
H00F H 0.590220 0.120242 0.695605 0.024 Uiso 1 1 calc R . . . .
C00G C 0.44785(17) 0.14489(8) 0.39356(15) 0.0203(3) Uani 1 1 d . . . . .
H00G H 0.410577 0.120691 0.314008 0.024 Uiso 1 1 calc R . . . .
C00H C 0.55292(17) 0.21450(8) 0.62171(15) 0.0198(3) Uani 1 1 d . . . . .
H00H H 0.589490 0.237501 0.702663 0.024 Uiso 1 1 calc R . . . .
C00I C 0.36834(17) 0.35500(8) 0.45839(14) 0.0177(3) Uani 1 1 d . . . . .
C00J C 0.94094(19) -0.04433(11) 0.66924(16) 0.0309(4) Uani 1 1 d . . . . .
H00A H 0.974706 -0.005675 0.727625 0.046 Uiso 1 1 calc GR . . . .
H00B H 1.007020 -0.054273 0.626334 0.046 Uiso 1 1 calc GR . . . .
H00C H 0.932670 -0.083673 0.719648 0.046 Uiso 1 1 calc GR . . . .
C00K C 0.75356(17) 0.46425(8) 0.57895(14) 0.0167(3) Uani 1 1 d . . . . .
H00K H 0.839529 0.440382 0.606322 0.020 Uiso 1 1 calc R . . . .
C00L C 0.63019(17) 0.35443(8) 0.53940(14) 0.0169(3) Uani 1 1 d . . . . .
C00M C 0.66079(18) -0.01879(9) 0.32877(15) 0.0230(4) Uani 1 1 d . . . . .
C00N C 0.75334(17) 0.53502(8) 0.57980(14) 0.0171(3) Uani 1 1 d . . . . .
H00N H 0.839388 0.558816 0.606963 0.021 Uiso 1 1 calc R . . . .
C00O C 0.78118(18) -0.03634(10) 0.43521(15) 0.0244(4) Uani 1 1 d . . . . .
H00O H 0.856527 -0.055478 0.416675 0.029 Uiso 1 1 calc R . . . .
C00P C 0.6666(2) -0.02416(14) 0.19353(18) 0.0445(6) Uani 1 1 d . . . . .
H00E H 0.592714 -0.054546 0.140210 0.067 Uiso 1 1 calc GR . . . .
H00I H 0.757718 -0.041968 0.200003 0.067 Uiso 1 1 calc GR . . . .
H00J H 0.652978 0.020578 0.153128 0.067 Uiso 1 1 calc GR . . . .
C00Q C 0.3498(14) 0.3487(6) 0.0330(13) 0.036(2) Uani 0.526(7) 1 d . . . A 1
H00L H 0.296063 0.306674 0.015960 0.054 Uiso 0.526(7) 1 calc GR . . A 1
H00M H 0.371713 0.360735 -0.043580 0.054 Uiso 0.526(7) 1 calc GR . . A 1
H00P H 0.294662 0.384836 0.051350 0.054 Uiso 0.526(7) 1 calc GR . . A 1
C00R C 0.7074(14) 0.2942(8) 0.2304(13) 0.055(3) Uani 0.526(7) 1 d . . . A 1
H00Q H 0.737535 0.247280 0.250308 0.082 Uiso 0.526(7) 1 calc GR . . A 1
H00R H 0.698053 0.315233 0.307110 0.082 Uiso 0.526(7) 1 calc GR . . A 1
H00S H 0.776784 0.318875 0.206175 0.082 Uiso 0.526(7) 1 calc GR . . A 1
C00S C 0.5302(3) 0.27021(19) -0.0160(3) 0.0853(12) Uani 1 1 d . . . . .
H00T H 0.597355 0.286530 -0.053364 0.128 Uiso 0.526(7) 1 calc GR . . A 1
H00U H 0.436570 0.286415 -0.068602 0.128 Uiso 0.526(7) 1 calc GR . . A 1
H00V H 0.530603 0.220806 -0.015138 0.128 Uiso 0.526(7) 1 calc GR . . A 1
H00W H 0.492677 0.225627 -0.008671 0.128 Uiso 0.474(7) 1 calc GR . . A 2
H00X H 0.632422 0.268073 0.016538 0.128 Uiso 0.474(7) 1 calc GR . . A 2
H00Y H 0.494977 0.284306 -0.107373 0.128 Uiso 0.474(7) 1 calc GR . . A 2
N00T N 0.5701(4) 0.2959(2) 0.1201(4) 0.0416(13) Uani 0.526(7) 1 d . . . A 1
C00U C 0.4833(6) 0.3393(2) 0.1484(4) 0.0285(11) Uani 0.526(7) 1 d . . . A 1
C1 C 0.3337(18) 0.3503(9) 0.023(2) 0.061(4) Uani 0.474(7) 1 d . . . A 2
H1A H 0.316598 0.381406 -0.050145 0.092 Uiso 0.474(7) 1 calc GR . . A 2
H1B H 0.324901 0.374519 0.096972 0.092 Uiso 0.474(7) 1 calc GR . . A 2
H1C H 0.265289 0.313569 -0.002989 0.092 Uiso 0.474(7) 1 calc GR . . A 2
N00U N 0.4851(5) 0.3203(2) 0.0633(4) 0.0354(14) Uani 0.474(7) 1 d . . . A 2
C00V C 0.5671(7) 0.3315(3) 0.1857(5) 0.0339(13) Uani 0.474(7) 1 d . . . A 2
C2 C 0.7122(15) 0.2849(11) 0.2204(16) 0.091(6) Uani 0.474(7) 1 d . . . A 2
H2A H 0.772947 0.292273 0.311271 0.136 Uiso 0.474(7) 1 calc GR . . A 2
H2B H 0.761583 0.298126 0.163121 0.136 Uiso 0.474(7) 1 calc GR . . A 2
H2C H 0.686906 0.237118 0.207000 0.136 Uiso 0.474(7) 1 calc GR . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O002 2.0568(11) 3_656 ?
Co1 O002 2.0568(11) . ?
Co1 O003 2.0442(11) 3_656 ?
Co1 O003 2.0442(11) . ?
Co1 N006 2.1761(13) . ?
Co1 N006 2.1762(13) 3_656 ?
O002 C00M 1.267(2) . ?
O003 C00E 1.2641(19) . ?
O004 C00I 1.2169(19) . ?
O005 C00L 1.2154(19) . ?
N006 C00F 1.3401(19) . ?
N006 C00G 1.3439(19) . ?
N007 C00A 1.439(2) . ?
N007 C00I 1.410(2) . ?
N007 C00L 1.413(2) . ?
O6 C00U 1.240(5) . ?
O6 C00V 1.252(5) . ?
C009 C009 1.414(3) 3_666 ?
C009 C00B 1.416(2) . ?
C009 C00C 1.418(2) 3_666 ?
C00A C00D 1.387(2) . ?
C00A C00H 1.389(2) . ?
C00B C00K 1.384(2) . ?
C00B C00L 1.484(2) . ?
C00C C00I 1.481(2) 3_666 ?
C00C C00N 1.379(2) . ?
C00D C00G 1.387(2) . ?
C00E C00J 1.514(2) . ?
C00E C00O 1.412(2) . ?
C00F C00H 1.388(2) . ?
C00K C00N 1.404(2) . ?
C00M C00O 1.405(2) . ?
C00M C00P 1.519(2) . ?
C00Q C00U 1.505(15) . ?
C00R N00T 1.491(14) . ?
C00S N00T 1.494(4) . ?
C00S N00U 1.505(4) . ?
N00T C00U 1.356(7) . ?
C1 N00U 1.571(17) . ?
N00U C00V 1.324(8) . ?
C00V C2 1.677(18) . ?

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 Co1 O002 180.0 . 3_656 ?
O002 Co1 N006 90.42(4) . . ?
O002 Co1 N006 89.58(4) . 3_656 ?
O002 Co1 N006 89.58(4) 3_656 . ?
O002 Co1 N006 90.42(4) 3_656 3_656 ?
O003 Co1 O002 89.74(4) . . ?
O003 Co1 O002 90.25(4) 3_656 . ?
O003 Co1 O002 90.25(4) . 3_656 ?
O003 Co1 O002 89.75(4) 3_656 3_656 ?
O003 Co1 O003 180.0 3_656 . ?
O003 Co1 N006 86.86(4) 3_656 . ?
O003 Co1 N006 93.14(4) . . ?
O003 Co1 N006 93.14(4) 3_656 3_656 ?
O003 Co1 N006 86.86(4) . 3_656 ?
N006 Co1 N006 180.0 . 3_656 ?
C00M O002 Co1 123.75(10) . . ?
C00E O003 Co1 124.15(10) . . ?
C00F N006 Co1 122.43(10) . . ?
C00F N006 C00G 117.54(14) . . ?
C00G N006 Co1 120.03(10) . . ?
C00I N007 C00A 117.14(13) . . ?
C00I N007 C00L 125.50(13) . . ?
C00L N007 C00A 116.88(13) . . ?
C009 C009 C00B 119.50(18) 3_666 . ?
C009 C009 C00C 119.01(18) 3_666 3_666 ?
C00B C009 C00C 121.49(14) . 3_666 ?
C00D C00A N007 120.40(13) . . ?
C00D C00A C00H 119.56(15) . . ?
C00H C00A N007 120.04(13) . . ?
C009 C00B C00L 120.05(14) . . ?
C00K C00B C009 120.40(14) . . ?
C00K C00B C00L 119.53(14) . . ?
C009 C00C C00I 119.89(14) 3_666 3_666 ?
C00N C00C C009 120.44(14) . 3_666 ?
C00N C00C C00I 119.66(14) . 3_666 ?
C00G C00D C00A 118.10(14) . . ?
O003 C00E C00J 116.17(14) . . ?
O003 C00E C00O 125.73(15) . . ?
C00O C00E C00J 118.08(15) . . ?
N006 C00F C00H 123.38(14) . . ?
N006 C00G C00D 123.35(14) . . ?
C00F C00H C00A 118.07(14) . . ?
O004 C00I N007 120.68(15) . . ?
O004 C00I C00C 122.82(15) . 3_666 ?
N007 C00I C00C 116.47(14) . 3_666 ?
C00B C00K C00N 120.02(15) . . ?
O005 C00L N007 120.62(14) . . ?
O005 C00L C00B 123.17(15) . . ?
N007 C00L C00B 116.18(14) . . ?
O002 C00M C00O 126.41(15) . . ?
O002 C00M C00P 115.85(15) . . ?
C00O C00M C00P 117.75(16) . . ?
C00C C00N C00K 120.62(15) . . ?
C00M C00O C00E 125.40(16) . . ?
C00R N00T C00S 130.0(7) . . ?
C00U N00T C00R 109.5(7) . . ?
C00U N00T C00S 119.1(4) . . ?
O6 C00U C00Q 129.8(7) . . ?
O6 C00U N00T 119.1(5) . . ?
N00T C00U C00Q 111.0(6) . . ?
C00S N00U C1 124.7(9) . . ?
C00V N00U C00S 119.1(5) . . ?
C00V N00U C1 114.9(9) . . ?
O6 C00V N00U 119.4(6) . . ?
O6 C00V C2 131.3(8) . . ?
N00U C00V C2 108.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.258
_oxdiff_exptl_absorpt_empirical_full_min 0.514
####################################################################### 
# 
# 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_NDI-py_Coacac
_database_code_depnum_ccdc_archive 'CCDC 2004232'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2020-05-16 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT220_ALERT_2_B           
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 10.0 Ratio
PROBLEM: Non-Solvent Resd 1 O Ueq(max)/Ueq(min) Range 6.5 Ratio
RESPONSE: These alerts are generated because the thermal factors of acetylacetonate ligand are large due to the disorder of Rb ions and pore space around the ligand.  
;
# end Validation Reply Form  

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C34 H26 Co N4 O8 0.5-, Rb0.5 0.5+, 2(C4 H9 N O)'
_chemical_formula_sum            'C42 H44 Co N6 O10 Rb0.50'
_chemical_formula_weight         894.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           181
_space_group_name_H-M_alt        'P 64 2 2'
_space_group_name_Hall           'P 64 2c (0 0 -1)'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'x, x-y, -z+2/3'
'-x+y, y, -z'

_cell_length_a                   19.8453(7)
_cell_length_b                   19.8453(7)
_cell_length_c                   9.5591(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3260.3(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    12480
_cell_measurement_theta_min      2.0450
_cell_measurement_theta_max      30.8190

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1390
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.013
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41p (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29482
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         30.779
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3274
_reflns_number_gt                2297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.682
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41p (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0979P)²+0.9127P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 753 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3274
_refine_ls_number_parameters     177
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1706
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
Co1 Co 0.500000 0.000000 0.500000 0.0555(4) Uani 1 4 d S T P A .
O1 O 0.11178(12) -0.13235(12) 0.4848(3) 0.0321(5) Uani 1 1 d . . . . .
Rb1 Rb 0.500000 0.000000 1.000000 0.103(4) Uani 0.173(4) 4 d S T P A .
N1 N 0.17691(15) 0.000000 0.500000 0.0263(7) Uani 1 2 d S T P . .
C1 C 0.03468(14) -0.07180(14) 0.4990(3) 0.0223(5) Uani 1 1 d . . . . .
C2 C -0.03576(14) -0.14161(15) 0.4996(3) 0.0241(6) Uani 1 1 d . . . . .
H1 H -0.035975 -0.189586 0.499547 0.029 Uiso 1 1 calc R U . . .
C3 C 0.03581(16) 0.000000 0.500000 0.0203(7) Uani 1 2 d S T P . .
C4 C 0.10810(15) -0.07300(16) 0.4945(4) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.25003(18) 0.000000 0.500000 0.0320(9) Uani 1 2 d S T P . .
N2 N 0.38960(18) 0.000000 0.500000 0.0506(12) Uani 1 2 d S T P . .
O2 O 0.5390(2) 0.0832(2) 0.6508(6) 0.0974(16) Uani 1 1 d . . . . .
C6 C 0.3017(2) 0.0345(2) 0.3910(5) 0.0421(9) Uani 1 1 d . . . . .
H2 H 0.290572 0.058517 0.315452 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3708(2) 0.0326(3) 0.3966(5) 0.0503(10) Uani 1 1 d . . . . .
H3 H 0.406850 0.055973 0.322073 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5736(5) 0.1547(4) 0.6317(13) 0.118(4) Uani 1 1 d . . . . .
C9 C 0.5957(3) 0.1915(6) 0.500000 0.130(5) Uani 1 2 d S T P . .
H7 H 0.623378 0.246758 0.500000 0.156 Uiso 1 2 calc R U P . .
C10 C 0.5945(9) 0.2067(6) 0.7606(17) 0.185(6) Uani 1 1 d . . . . .
H4 H 0.623758 0.261410 0.731858 0.278 Uiso 1 1 calc R U . . .
H5 H 0.626366 0.195458 0.824106 0.278 Uiso 1 1 calc R U . . .
H6 H 0.546709 0.196713 0.808573 0.278 Uiso 1 1 calc R U . . .
O3 O 0.5573(9) -0.1042(11) 1.038(3) 0.206(9) Uani 0.5 1 d . . P A -1
C12 C 0.5632(9) -0.2034(13) 1.151(3) 0.141(8) Uani 0.5 1 d . . P A -1
H8 H 0.531295 -0.258698 1.127248 0.212 Uiso 0.5 1 calc R U P A -1
H9 H 0.537625 -0.190164 1.224619 0.212 Uiso 0.5 1 calc R U P A -1
H10 H 0.614447 -0.192652 1.182895 0.212 Uiso 0.5 1 calc R U P A -1
N3 N 0.5950(8) -0.1792(10) 0.901(2) 0.133(6) Uani 0.5 1 d . . P A -1
C13 C 0.5724(7) -0.1562(10) 1.025(3) 0.133(9) Uani 0.5 1 d . . P A -1
C15 C 0.6182(14) -0.133(2) 0.790(5) 0.173(16) Uani 0.5 1 d . . P A -1
H11 H 0.638279 -0.079260 0.819543 0.259 Uiso 0.5 1 calc R U P A -1
H12 H 0.574141 -0.148852 0.726474 0.259 Uiso 0.5 1 calc R U P A -1
H13 H 0.659365 -0.137842 0.742113 0.259 Uiso 0.5 1 calc R U P A -1
C14 C 0.598(4) -0.237(3) 0.941(7) 0.39(5) Uani 0.5 1 d . . P A -1
H14 H 0.573460 -0.253938 1.032384 0.580 Uiso 0.5 1 calc R U P A -1
H15 H 0.571686 -0.279282 0.872886 0.580 Uiso 0.5 1 calc R U P A -1
H16 H 0.653103 -0.223495 0.947857 0.580 Uiso 0.5 1 calc R U P A -1
Rb2 Rb 0.500000 0.000000 0.911(2) 0.175(7) Uani 0.1638(18) 2 d S T P A .


_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
Co1 O2 2.031(4) . ?
Co1 O2 2.031(4) 7_556 ?
Co1 O2 2.031(4) 2_655 ?
Co1 O2 2.031(4) 12_656 ?
Co1 N2 2.191(3) . ?
Co1 N2 2.191(3) 2_655 ?
Co1 Rb2 3.93(2) . ?
Co1 Rb2 3.93(2) 7_556 ?
O1 C4 1.219(3) . ?
Rb1 Rb2 0.85(2) 7_557 ?
Rb1 Rb2 0.85(2) . ?
Rb1 O3 2.838(13) . ?
Rb1 O2 3.632(6) 12_657 ?
Rb1 O2 3.632(6) 2_655 ?
Rb1 O2 3.632(6) 7_557 ?
Rb1 O2 3.632(6) . ?
N1 C4 1.410(3) . ?
N1 C4 1.410(3) 7_556 ?
N1 C5 1.451(4) . ?
C1 C2 1.392(3) . ?
C1 C3 1.414(3) . ?
C1 C4 1.470(3) . ?
C2 C2 1.391(5) 12_556 ?
C2 H1 0.9500 . ?
C3 C3 1.421(6) 2 ?
C5 C6 1.379(4) 7_556 ?
C5 C6 1.380(4) . ?
N2 C7 1.332(5) 7_556 ?
N2 C7 1.332(5) . ?
O2 C8 1.243(8) . ?
O2 Rb2 2.868(18) . ?
C6 C7 1.393(5) . ?
C6 H2 0.9500 . ?
C7 H3 0.9500 . ?
C8 C9 1.411(12) . ?
C8 C10 1.526(15) . ?
C9 H7 0.9500 . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
O3 C13 1.22(2) . ?
O3 Rb2 3.066(18) . ?
C12 C13 1.47(3) . ?
C12 H8 0.9800 . ?
C12 H9 0.9800 . ?
C12 H10 0.9800 . ?
N3 C14 1.24(4) . ?
N3 C15 1.32(4) . ?
N3 C13 1.42(3) . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C14 H14 0.9800 . ?
C14 H15 0.9800 . ?
C14 H16 0.9800 . ?
Rb2 Rb2 1.70(4) 7_557 ?

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
O2 Co1 O2 177.15(19) . 7_556 ?
O2 Co1 O2 89.5(3) . 2_655 ?
O2 Co1 O2 90.5(3) 7_556 2_655 ?
O2 Co1 O2 90.5(3) . 12_656 ?
O2 Co1 O2 89.5(3) 7_556 12_656 ?
O2 Co1 O2 177.15(19) 2_655 12_656 ?
O2 Co1 N2 88.57(9) . . ?
O2 Co1 N2 88.57(9) 7_556 . ?
O2 Co1 N2 91.43(9) 2_655 . ?
O2 Co1 N2 91.43(9) 12_656 . ?
O2 Co1 N2 91.43(9) . 2_655 ?
O2 Co1 N2 91.43(9) 7_556 2_655 ?
O2 Co1 N2 88.57(9) 2_655 2_655 ?
O2 Co1 N2 88.57(9) 12_656 2_655 ?
N2 Co1 N2 180.0 . 2_655 ?
O2 Co1 Rb2 44.77(16) . . ?
O2 Co1 Rb2 135.23(16) 7_556 . ?
O2 Co1 Rb2 44.77(16) 2_655 . ?
O2 Co1 Rb2 135.23(16) 12_656 . ?
N2 Co1 Rb2 90.000(1) . . ?
N2 Co1 Rb2 90.000(1) 2_655 . ?
O2 Co1 Rb2 135.23(16) . 7_556 ?
O2 Co1 Rb2 44.77(16) 7_556 7_556 ?
O2 Co1 Rb2 135.23(16) 2_655 7_556 ?
O2 Co1 Rb2 44.77(16) 12_656 7_556 ?
N2 Co1 Rb2 90.000(1) . 7_556 ?
N2 Co1 Rb2 90.000(1) 2_655 7_556 ?
Rb2 Co1 Rb2 180.0 . 7_556 ?
Rb2 Rb1 Rb2 180.00(3) 7_557 . ?
Rb2 Rb1 O3 82.6(6) 7_557 . ?
Rb2 Rb1 O3 97.4(6) . . ?
Rb2 Rb1 O2 23.19(6) 7_557 12_657 ?
Rb2 Rb1 O2 156.81(6) . 12_657 ?
O3 Rb1 O2 96.9(6) . 12_657 ?
Rb2 Rb1 O2 156.81(6) 7_557 2_655 ?
Rb2 Rb1 O2 23.19(6) . 2_655 ?
O3 Rb1 O2 81.9(6) . 2_655 ?
O2 Rb1 O2 178.40(10) 12_657 2_655 ?
Rb2 Rb1 O2 23.19(6) 7_557 7_557 ?
Rb2 Rb1 O2 156.81(6) . 7_557 ?
O3 Rb1 O2 69.2(6) . 7_557 ?
O2 Rb1 O2 46.38(11) 12_657 7_557 ?
O2 Rb1 O2 133.65(11) 2_655 7_557 ?
Rb2 Rb1 O2 156.81(6) 7_557 . ?
Rb2 Rb1 O2 23.19(6) . . ?
O3 Rb1 O2 112.2(6) . . ?
O2 Rb1 O2 133.65(11) 12_657 . ?
O2 Rb1 O2 46.38(11) 2_655 . ?
O2 Rb1 O2 178.41(10) 7_557 . ?
C4 N1 C4 125.9(3) . 7_556 ?
C4 N1 C5 117.05(15) . . ?
C4 N1 C5 117.05(15) 7_556 . ?
C2 C1 C3 120.3(2) . . ?
C2 C1 C4 119.6(2) . . ?
C3 C1 C4 120.0(2) . . ?
C2 C2 C1 120.45(14) 12_556 . ?
C2 C2 H1 119.8 12_556 . ?
C1 C2 H1 119.8 . . ?
C1 C3 C1 121.6(3) . 7_556 ?
C1 C3 C3 119.21(15) . 2 ?
C1 C3 C3 119.21(15) 7_556 2 ?
O1 C4 N1 120.0(2) . . ?
O1 C4 C1 123.8(2) . . ?
N1 C4 C1 116.2(2) . . ?
C6 C5 C6 120.7(4) 7_556 . ?
C6 C5 N1 119.7(2) 7_556 . ?
C6 C5 N1 119.7(2) . . ?
C7 N2 C7 117.0(4) 7_556 . ?
C7 N2 Co1 121.5(2) 7_556 . ?
C7 N2 Co1 121.5(2) . . ?
C8 O2 Co1 126.3(7) . . ?
C8 O2 Rb2 128.3(7) . . ?
Co1 O2 Rb2 105.3(3) . . ?
C8 O2 Rb1 121.6(6) . . ?
Co1 O2 Rb1 112.03(17) . . ?
Rb2 O2 Rb1 6.7(2) . . ?
C5 C6 C7 117.1(3) . . ?
C5 C6 H2 121.5 . . ?
C7 C6 H2 121.5 . . ?
N2 C7 C6 124.1(4) . . ?
N2 C7 H3 118.0 . . ?
C6 C7 H3 118.0 . . ?
O2 C8 C9 125.0(9) . . ?
O2 C8 C10 117.5(11) . . ?
C9 C8 C10 117.5(8) . . ?
C8 C9 C8 126.7(10) . 12_656 ?
C8 C9 H7 116.6 . . ?
C8 C9 H7 116.6 12_656 . ?
C8 C10 H4 109.5 . . ?
C8 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C8 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C13 O3 Rb1 164(2) . . ?
C13 O3 Rb2 150(2) . . ?
Rb1 O3 Rb2 16.0(3) . . ?
C13 C12 H8 109.5 . . ?
C13 C12 H9 109.5 . . ?
H8 C12 H9 109.5 . . ?
C13 C12 H10 109.5 . . ?
H8 C12 H10 109.5 . . ?
H9 C12 H10 109.5 . . ?
C14 N3 C15 136(5) . . ?
C14 N3 C13 103(4) . . ?
C15 N3 C13 120(3) . . ?
O3 C13 N3 128(3) . . ?
O3 C13 C12 117(3) . . ?
N3 C13 C12 115.6(16) . . ?
N3 C15 H11 109.5 . . ?
N3 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
N3 C15 H13 109.5 . . ?
H11 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
N3 C14 H14 109.5 . . ?
N3 C14 H15 109.5 . . ?
H14 C14 H15 109.5 . . ?
N3 C14 H16 109.5 . . ?
H14 C14 H16 109.5 . . ?
H15 C14 H16 109.5 . . ?
Rb1 Rb2 Rb2 0.000(4) . 7_557 ?
Rb1 Rb2 O2 150.1(2) . 2_655 ?
Rb2 Rb2 O2 150.1(2) 7_557 2_655 ?
Rb1 Rb2 O2 150.1(2) . . ?
Rb2 Rb2 O2 150.1(2) 7_557 . ?
O2 Rb2 O2 59.8(4) 2_655 . ?
Rb1 Rb2 O3 66.6(7) . . ?
Rb2 Rb2 O3 66.6(7) 7_557 . ?
O2 Rb2 O3 92.3(6) 2_655 . ?
O2 Rb2 O3 130.4(6) . . ?
Rb1 Rb2 Co1 180.0 . . ?
Rb2 Rb2 Co1 180.0 7_557 . ?
O2 Rb2 Co1 29.9(2) 2_655 . ?
O2 Rb2 Co1 29.9(2) . . ?
O3 Rb2 Co1 113.4(7) . . ?

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
C3 C1 C2 C2 0.4(6) . . . 12_556 ?
C4 C1 C2 C2 -178.4(4) . . . 12_556 ?
C2 C1 C3 C1 179.3(3) . . . 7_556 ?
C4 C1 C3 C1 -1.9(2) . . . 7_556 ?
C2 C1 C3 C3 -0.7(3) . . . 2 ?
C4 C1 C3 C3 178.1(2) . . . 2 ?
C4 N1 C4 O1 177.3(4) 7_556 . . . ?
C5 N1 C4 O1 -2.7(4) . . . . ?
C4 N1 C4 C1 -1.8(2) 7_556 . . . ?
C5 N1 C4 C1 178.2(2) . . . . ?
C2 C1 C4 O1 3.4(5) . . . . ?
C3 C1 C4 O1 -175.4(3) . . . . ?
C2 C1 C4 N1 -177.4(3) . . . . ?
C3 C1 C4 N1 3.7(4) . . . . ?
C4 N1 C5 C6 -62.8(3) . . . 7_556 ?
C4 N1 C5 C6 117.2(3) 7_556 . . 7_556 ?
C4 N1 C5 C6 117.2(3) . . . . ?
C4 N1 C5 C6 -62.8(3) 7_556 . . . ?
C6 C5 C6 C7 0.1(3) 7_556 . . . ?
N1 C5 C6 C7 -179.9(3) . . . . ?
C7 N2 C7 C6 0.1(3) 7_556 . . . ?
Co1 N2 C7 C6 -179.9(3) . . . . ?
C5 C6 C7 N2 -0.2(7) . . . . ?
Co1 O2 C8 C9 -3.4(9) . . . . ?
Rb2 O2 C8 C9 175.2(4) . . . . ?
Rb1 O2 C8 C9 175.3(4) . . . . ?
Co1 O2 C8 C10 177.2(7) . . . . ?
Rb2 O2 C8 C10 -4.3(11) . . . . ?
Rb1 O2 C8 C10 -4.1(10) . . . . ?
O2 C8 C9 C8 1.9(5) . . . 12_656 ?
C10 C8 C9 C8 -178.7(9) . . . 12_656 ?
Rb1 O3 C13 N3 44(7) . . . . ?
Rb2 O3 C13 N3 27(3) . . . . ?
Rb1 O3 C13 C12 -134(6) . . . . ?
Rb2 O3 C13 C12 -150(2) . . . . ?
C14 N3 C13 O3 -176(3) . . . . ?
C15 N3 C13 O3 15(3) . . . . ?
C14 N3 C13 C12 1(3) . . . . ?
C15 N3 C13 C12 -167.9(16) . . . . ?
O3 Rb1 Rb2 Rb2 0(17) . . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(100) 12_657 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(17) 2_655 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(17) 7_557 . . 7_557 ?
O2 Rb1 Rb2 Rb2 0(100) . . . 7_557 ?
O3 Rb1 Rb2 O2 48.5(4) . . . 2_655 ?
O2 Rb1 Rb2 O2 175.9(3) 12_657 . . 2_655 ?
O2 Rb1 Rb2 O2 -4.1(3) 7_557 . . 2_655 ?
O2 Rb1 Rb2 O2 179.999(18) . . . 2_655 ?
O3 Rb1 Rb2 O2 -131.5(4) . . . . ?
O2 Rb1 Rb2 O2 -4.1(3) 12_657 . . . ?
O2 Rb1 Rb2 O2 180.001(18) 2_655 . . . ?
O2 Rb1 Rb2 O2 175.9(3) 7_557 . . . ?
O2 Rb1 Rb2 O3 127.5(4) 12_657 . . . ?
O2 Rb1 Rb2 O3 -48.5(4) 2_655 . . . ?
O2 Rb1 Rb2 O3 -52.5(4) 7_557 . . . ?
O2 Rb1 Rb2 O3 131.5(4) . . . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.058

