# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_jb008
_database_code_depnum_ccdc_archive 'CCDC 2075754'
loop_
_audit_author_name
_audit_author_address
'Louise N. Dawe'
;Wilfrid Laurier University
Canada
;
_audit_update_record             
;
2023-11-02 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H104 Cr2 N2 O8'
_chemical_formula_sum            'C66 H104 Cr2 N2 O8'
_chemical_formula_weight         1157.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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                   17.509(5)
_cell_length_b                   17.346(5)
_cell_length_c                   29.415(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.150(7)
_cell_angle_gamma                90
_cell_volume                     8699(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3292
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.853
_cell_measurement_theta_min      2.195
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.6389.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    0.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29311
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.611
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7687
_reflns_number_total             15222
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         15222
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1105
_refine_ls_restrained_S_all      1.160
_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          0.3459
_refine_ls_wR_factor_ref         0.3753
_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
 O7-H7
 0.85 with sigma of 0.02
 O8-H8
 0.85 with sigma of 0.02
 C25A-C22 \\sim C25-C22 \\sim C24A-C22 \\sim C24-C22 \\sim C23A-C22 \\sim
C23-C22
 with sigma of 0.02
 C25-C24 \\sim C24-C23
 with sigma of 0.02
 C25A-C24A \\sim C24A-C23A
 with sigma of 0.02
 C56A-C55A \\sim C58A-C55A \\sim C57A-C55A
 with sigma of 0.02
 C56A-C58A \\sim C58A-C57A
 with sigma of 0.02
 C57-C55 \\sim C58-C55 \\sim C56-C55
 with sigma of 0.02
 C57-C58 \\sim C58-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C55A) = Uanis(C55) = Uanis(C56) = Uanis(C58A) = Uanis(C58) = Uanis(C56A)
= Uanis(C57) = Uanis(C57A)
Uanis(C24A) = Uanis(C23)
Uanis(C24) = Uanis(C25A)
4. Rigid body (RIGU) restrains
 C22, C23, C23A, C24, C24A, C25, C25A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(C55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=1-FVAR(2)
 Sof(C55A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=
 Sof(H57E)=Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C40(H40A,H40B),
 C41(H41A,H41B), C48(H48A,H48B), C49(H49A,H49B)
6.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C24(H24A,H24B,H24C),
 C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C56A(H56D,H56E,
 H56F), C57(H57A,H57B,H57C), C57A(H57D,H57E,H57F), C58(H58A,H58B,H58C),
 C58A(H58D,H58E,H58F), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C12(H12), C36(H36), C38(H38), C43(H43), C45(H45)
;
_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
Cr1 Cr 0.98937(6) 0.18329(6) 0.24693(3) 0.0400(3) Uani 1 1 d . . . . .
Cr2 Cr 1.01307(6) 0.00516(6) 0.25091(3) 0.0402(3) Uani 1 1 d . . . . .
O1 O 0.9093(2) 0.1803(2) 0.19116(14) 0.0422(10) Uani 1 1 d . . . . .
O2 O 0.9304(2) 0.2542(2) 0.27558(13) 0.0427(10) Uani 1 1 d . . . . .
O3 O 1.0845(2) 0.1938(2) 0.30350(13) 0.0411(10) Uani 1 1 d . . . . .
O4 O 1.0949(2) 0.0085(2) 0.30627(14) 0.0401(10) Uani 1 1 d . . . . .
O5 O 1.0719(2) -0.0660(2) 0.22258(14) 0.0452(10) Uani 1 1 d . . . . .
O6 O 0.9161(2) -0.0059(3) 0.19363(14) 0.0483(11) Uani 1 1 d . . . . .
O7 O 0.9502(2) 0.0900(2) 0.27392(15) 0.0434(10) Uani 1 1 d D . . . .
H7 H 0.9005(12) 0.091(4) 0.269(2) 0.065 Uiso 1 1 d D U . . .
O8 O 1.0524(2) 0.0981(2) 0.22343(14) 0.0423(10) Uani 1 1 d D . . . .
H8 H 1.097(2) 0.112(4) 0.219(2) 0.064 Uiso 1 1 d D U . . .
N1 N 1.0480(3) 0.2723(3) 0.22209(16) 0.0394(12) Uani 1 1 d . . . . .
N2 N 0.9555(3) -0.0836(3) 0.27554(17) 0.0418(12) Uani 1 1 d . . . . .
C1 C 0.8994(4) 0.2259(4) 0.1535(2) 0.0499(17) Uani 1 1 d . . . . .
C2 C 0.8227(4) 0.2380(4) 0.1240(2) 0.0540(18) Uani 1 1 d . . . . .
C3 C 0.8156(5) 0.2819(4) 0.0846(2) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.765063 0.286762 0.064482 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8783(5) 0.3203(5) 0.0720(3) 0.072(2) Uani 1 1 d . . . . .
C5 C 0.9534(5) 0.3120(4) 0.1027(2) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.996865 0.339444 0.096428 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9643(4) 0.2645(4) 0.1417(2) 0.0529(17) Uani 1 1 d . . . . .
C7 C 1.0444(4) 0.2573(4) 0.1724(2) 0.0488(16) Uani 1 1 d . . . . .
H7A H 1.064190 0.204609 0.169184 0.059 Uiso 1 1 calc R U . . .
H7B H 1.079716 0.293916 0.161440 0.059 Uiso 1 1 calc R U . . .
C8 C 1.0143(4) 0.3520(4) 0.2290(2) 0.0499(17) Uani 1 1 d . . . . .
H8A H 1.049034 0.391446 0.220018 0.060 Uiso 1 1 calc R U . . .
H8B H 0.962540 0.356633 0.207063 0.060 Uiso 1 1 calc R U . . .
C9 C 1.0046(3) 0.3705(3) 0.2747(2) 0.0427(15) Uani 1 1 d . . . . .
C10 C 1.0327(4) 0.4387(3) 0.2957(2) 0.0483(16) Uani 1 1 d . . . . .
H10 H 1.066964 0.469131 0.282264 0.058 Uiso 1 1 calc R U . . .
C11 C 1.0118(4) 0.4644(3) 0.3365(2) 0.0456(16) Uani 1 1 d . . . . .
C12 C 0.9604(3) 0.4187(4) 0.3541(2) 0.0444(15) Uani 1 1 d . . . . .
H12 H 0.945213 0.436381 0.381284 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9291(4) 0.3483(4) 0.3348(2) 0.0435(15) Uani 1 1 d . . . . .
C14 C 0.9557(4) 0.3209(3) 0.2957(2) 0.0421(15) Uani 1 1 d . . . . .
C15 C 1.1334(3) 0.2680(4) 0.2496(2) 0.0450(15) Uani 1 1 d . . . . .
H15A H 1.160495 0.226152 0.236628 0.054 Uiso 1 1 calc R U . . .
H15B H 1.160110 0.317080 0.245829 0.054 Uiso 1 1 calc R U . . .
C16 C 1.1397(4) 0.2536(4) 0.2996(2) 0.0499(17) Uani 1 1 d . . . . .
H16A H 1.193626 0.237138 0.314769 0.060 Uiso 1 1 calc R U . . .
H16B H 1.127506 0.301209 0.315176 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0800(4) 0.1805(4) 0.3521(2) 0.0444(15) Uani 1 1 d . . . . .
H17A H 1.041937 0.139477 0.353141 0.067 Uiso 1 1 calc R U . . .
H17B H 1.131697 0.164985 0.370467 0.067 Uiso 1 1 calc R U . . .
H17C H 1.063436 0.227970 0.365086 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7499(4) 0.2072(4) 0.1381(2) 0.0579(19) Uani 1 1 d . . . . .
C19 C 0.7540(4) 0.1177(4) 0.1396(3) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.707399 0.097273 0.148585 0.099 Uiso 1 1 calc R U . . .
H19B H 0.755997 0.098009 0.108623 0.099 Uiso 1 1 calc R U . . .
H19C H 0.801145 0.101417 0.162393 0.099 Uiso 1 1 calc R U . . .
C20 C 0.7418(4) 0.2359(4) 0.1860(2) 0.0571(19) Uani 1 1 d . . . . .
H20A H 0.694112 0.214205 0.193093 0.086 Uiso 1 1 calc R U . . .
H20B H 0.787549 0.219421 0.209897 0.086 Uiso 1 1 calc R U . . .
H20C H 0.738512 0.292266 0.185738 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6721(5) 0.2291(4) 0.1020(3) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.627061 0.208092 0.112478 0.122 Uiso 1 1 calc R U . . .
H21B H 0.667460 0.285307 0.099554 0.122 Uiso 1 1 calc R U . . .
H21C H 0.673184 0.207434 0.071342 0.122 Uiso 1 1 calc R U . . .
C22 C 0.8673(5) 0.3688(4) 0.0259(2) 0.082(2) Uani 1 1 d D . . . .
C23 C 0.7779(10) 0.3742(18) 0.0056(9) 0.087(3) Uani 0.300(8) 1 d D . P A 1
H23A H 0.756385 0.322303 -0.001671 0.130 Uiso 0.300(8) 1 calc R U P A 1
H23B H 0.752760 0.398407 0.028523 0.130 Uiso 0.300(8) 1 calc R U P A 1
H23C H 0.767773 0.405267 -0.022997 0.130 Uiso 0.300(8) 1 calc R U P A 1
C23A C 0.8419(9) 0.3128(7) -0.0136(3) 0.093(4) Uani 0.700(8) 1 d D . P A 2
H23D H 0.882743 0.273799 -0.012385 0.140 Uiso 0.700(8) 1 calc R U P A 2
H23E H 0.793032 0.287698 -0.010794 0.140 Uiso 0.700(8) 1 calc R U P A 2
H23F H 0.833253 0.340480 -0.043396 0.140 Uiso 0.700(8) 1 calc R U P A 2
C24 C 0.9074(17) 0.3373(14) -0.0108(8) 0.090(3) Uani 0.300(8) 1 d D . P A 1
H24A H 0.902287 0.281080 -0.012120 0.134 Uiso 0.300(8) 1 calc R U P A 1
H24B H 0.882772 0.359270 -0.041335 0.134 Uiso 0.300(8) 1 calc R U P A 1
H24C H 0.963076 0.351348 -0.002684 0.134 Uiso 0.300(8) 1 calc R U P A 1
C24A C 0.9457(7) 0.4065(7) 0.0208(4) 0.087(3) Uani 0.700(8) 1 d D . P A 2
H24D H 0.963422 0.443342 0.046314 0.130 Uiso 0.700(8) 1 calc R U P A 2
H24E H 0.985588 0.366370 0.022211 0.130 Uiso 0.700(8) 1 calc R U P A 2
H24F H 0.937497 0.433456 -0.009160 0.130 Uiso 0.700(8) 1 calc R U P A 2
C25 C 0.872(3) 0.4552(9) 0.0307(14) 0.121(11) Uani 0.300(8) 1 d D . P A 1
H25A H 0.844735 0.471544 0.054883 0.181 Uiso 0.300(8) 1 calc R U P A 1
H25B H 0.926771 0.471233 0.039556 0.181 Uiso 0.300(8) 1 calc R U P A 1
H25C H 0.846467 0.479156 0.000906 0.181 Uiso 0.300(8) 1 calc R U P A 1
C25A C 0.8092(8) 0.4322(7) 0.0279(4) 0.090(3) Uani 0.700(8) 1 d D . P A 2
H25D H 0.830204 0.465954 0.054535 0.134 Uiso 0.700(8) 1 calc R U P A 2
H25E H 0.799880 0.462276 -0.001014 0.134 Uiso 0.700(8) 1 calc R U P A 2
H25F H 0.759659 0.409493 0.031588 0.134 Uiso 0.700(8) 1 calc R U P A 2
C26 C 1.0474(5) 0.5407(4) 0.3581(3) 0.061(2) Uani 1 1 d . . . . .
C27 C 1.1345(5) 0.5345(5) 0.3756(3) 0.077(2) Uani 1 1 d . . . . .
H27A H 1.146690 0.491172 0.397368 0.115 Uiso 1 1 calc R U . . .
H27B H 1.158960 0.526090 0.349176 0.115 Uiso 1 1 calc R U . . .
H27C H 1.154673 0.582370 0.391634 0.115 Uiso 1 1 calc R U . . .
C28 C 1.0150(5) 0.5599(5) 0.4033(3) 0.081(3) Uani 1 1 d . . . . .
H28A H 0.957748 0.564755 0.394446 0.122 Uiso 1 1 calc R U . . .
H28B H 1.029346 0.518176 0.426123 0.122 Uiso 1 1 calc R U . . .
H28C H 1.037926 0.608396 0.417044 0.122 Uiso 1 1 calc R U . . .
C29 C 1.0253(5) 0.6073(4) 0.3241(3) 0.078(2) Uani 1 1 d . . . . .
H29A H 0.968131 0.609689 0.313320 0.117 Uiso 1 1 calc R U . . .
H29B H 1.044654 0.655675 0.339720 0.117 Uiso 1 1 calc R U . . .
H29C H 1.048941 0.599394 0.297262 0.117 Uiso 1 1 calc R U . . .
C30 C 0.8676(4) 0.3064(3) 0.3537(2) 0.0454(15) Uani 1 1 d . . . . .
C31 C 0.7936(4) 0.2956(4) 0.3138(2) 0.0514(17) Uani 1 1 d . . . . .
H31A H 0.753163 0.268398 0.325755 0.077 Uiso 1 1 calc R U . . .
H31B H 0.773595 0.346220 0.301806 0.077 Uiso 1 1 calc R U . . .
H31C H 0.807108 0.265483 0.288570 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8421(4) 0.3531(4) 0.3925(2) 0.0611(19) Uani 1 1 d . . . . .
H32A H 0.802246 0.324173 0.403956 0.092 Uiso 1 1 calc R U . . .
H32B H 0.887697 0.362058 0.418275 0.092 Uiso 1 1 calc R U . . .
H32C H 0.820302 0.402706 0.379834 0.092 Uiso 1 1 calc R U . . .
C33 C 0.8966(4) 0.2271(4) 0.3734(2) 0.0515(17) Uani 1 1 d . . . . .
H33A H 0.855323 0.201577 0.385430 0.077 Uiso 1 1 calc R U . . .
H33B H 0.909856 0.195618 0.348674 0.077 Uiso 1 1 calc R U . . .
H33C H 0.943316 0.233587 0.398839 0.077 Uiso 1 1 calc R U . . .
C34 C 1.1067(4) -0.0377(4) 0.3430(2) 0.0448(15) Uani 1 1 d . . . . .
C35 C 1.1836(4) -0.0480(3) 0.3716(2) 0.0445(15) Uani 1 1 d . . . . .
C36 C 1.1939(4) -0.0929(4) 0.4105(2) 0.0559(19) Uani 1 1 d . . . . .
H36 H 1.245355 -0.100189 0.429030 0.067 Uiso 1 1 calc R U . . .
C37 C 1.1299(5) -0.1293(4) 0.4243(2) 0.059(2) Uani 1 1 d . . . . .
C38 C 1.0566(4) -0.1233(4) 0.3953(2) 0.062(2) Uani 1 1 d . . . . .
H38 H 1.013777 -0.150677 0.402340 0.074 Uiso 1 1 calc R U . . .
C39 C 1.0447(4) -0.0767(4) 0.3552(2) 0.0463(16) Uani 1 1 d . . . . .
C40 C 0.9619(4) -0.0702(4) 0.3259(2) 0.0532(17) Uani 1 1 d . . . . .
H40A H 0.928300 -0.108005 0.337344 0.064 Uiso 1 1 calc R U . . .
H40B H 0.941511 -0.018066 0.330084 0.064 Uiso 1 1 calc R U . . .
C41 C 0.9872(4) -0.1607(3) 0.2693(2) 0.0455(16) Uani 1 1 d . . . . .
H41A H 0.951578 -0.199696 0.277866 0.055 Uiso 1 1 calc R U . . .
H41B H 1.038527 -0.165958 0.291688 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9982(4) -0.1796(4) 0.2216(2) 0.0479(16) Uani 1 1 d . . . . .
C43 C 0.9666(4) -0.2499(4) 0.1998(2) 0.0481(16) Uani 1 1 d . . . . .
H43 H 0.932304 -0.280118 0.213374 0.058 Uiso 1 1 calc R U . . .
C44 C 0.9859(4) -0.2743(4) 0.1587(2) 0.0479(16) Uani 1 1 d . . . . .
C45 C 1.0401(4) -0.2301(3) 0.1424(2) 0.0452(16) Uani 1 1 d . . . . .
H45 H 1.056684 -0.248603 0.115814 0.054 Uiso 1 1 calc R U . . .
C46 C 1.0726(4) -0.1600(4) 0.1620(2) 0.0440(15) Uani 1 1 d . . . . .
C47 C 1.0472(4) -0.1348(4) 0.2031(2) 0.0446(16) Uani 1 1 d . . . . .
C48 C 0.8721(4) -0.0770(4) 0.2518(2) 0.0514(17) Uani 1 1 d . . . . .
H48A H 0.848213 -0.033882 0.265731 0.062 Uiso 1 1 calc R U . . .
H48B H 0.844507 -0.124996 0.256790 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8614(4) -0.0633(4) 0.2003(2) 0.0493(17) Uani 1 1 d . . . . .
H49A H 0.870575 -0.111656 0.184508 0.059 Uiso 1 1 calc R U . . .
H49B H 0.807248 -0.045658 0.186772 0.059 Uiso 1 1 calc R U . . .
C50 C 0.9239(4) 0.0010(4) 0.1472(2) 0.0525(18) Uani 1 1 d . . . . .
H50A H 0.962310 0.041379 0.145403 0.079 Uiso 1 1 calc R U . . .
H50B H 0.941794 -0.048129 0.136912 0.079 Uiso 1 1 calc R U . . .
H50C H 0.873107 0.014741 0.127021 0.079 Uiso 1 1 calc R U . . .
C51 C 1.2573(4) -0.0137(4) 0.3569(2) 0.0466(16) Uani 1 1 d . . . . .
C52 C 1.2592(4) -0.0442(4) 0.3091(2) 0.0558(18) Uani 1 1 d . . . . .
H52A H 1.210472 -0.030285 0.286892 0.084 Uiso 1 1 calc R U . . .
H52B H 1.303925 -0.021759 0.298911 0.084 Uiso 1 1 calc R U . . .
H52C H 1.264565 -0.100479 0.310451 0.084 Uiso 1 1 calc R U . . .
C53 C 1.2527(4) 0.0748(4) 0.3569(2) 0.0533(17) Uani 1 1 d . . . . .
H53A H 1.204387 0.091572 0.335272 0.080 Uiso 1 1 calc R U . . .
H53B H 1.252604 0.093026 0.388472 0.080 Uiso 1 1 calc R U . . .
H53C H 1.298110 0.096341 0.347091 0.080 Uiso 1 1 calc R U . . .
C54 C 1.3319(4) -0.0353(4) 0.3905(3) 0.0594(19) Uani 1 1 d . . . . .
H54A H 1.331097 -0.015602 0.421608 0.089 Uiso 1 1 calc R U . . .
H54B H 1.337135 -0.091517 0.391706 0.089 Uiso 1 1 calc R U . . .
H54C H 1.376495 -0.012797 0.380165 0.089 Uiso 1 1 calc R U . . .
C55 C 1.1362(9) -0.1665(11) 0.4706(10) 0.086(2) Uani 0.460(8) 1 d D . P B 4
C55A C 1.1497(9) -0.1845(10) 0.4675(8) 0.086(2) Uani 0.540(8) 1 d D . P B 3
C56 C 1.0786(12) -0.1254(10) 0.4971(5) 0.086(2) Uani 0.460(8) 1 d D . P B 4
H56A H 1.082678 -0.149910 0.527558 0.129 Uiso 0.460(8) 1 calc R U P B 4
H56B H 1.092619 -0.070792 0.501517 0.129 Uiso 0.460(8) 1 calc R U P B 4
H56C H 1.024617 -0.129982 0.478595 0.129 Uiso 0.460(8) 1 calc R U P B 4
C56A C 1.2040(9) -0.2558(9) 0.4632(5) 0.086(2) Uani 0.540(8) 1 d D . P B 3
H56D H 1.212660 -0.286404 0.491880 0.129 Uiso 0.540(8) 1 calc R U P B 3
H56E H 1.178415 -0.287777 0.436593 0.129 Uiso 0.540(8) 1 calc R U P B 3
H56F H 1.254417 -0.237259 0.458365 0.129 Uiso 0.540(8) 1 calc R U P B 3
C57 C 1.2202(12) -0.1707(12) 0.5044(6) 0.086(2) Uani 0.460(8) 1 d D . P B 4
H57A H 1.216388 -0.196343 0.533540 0.129 Uiso 0.460(8) 1 calc R U P B 4
H57B H 1.255527 -0.200000 0.489437 0.129 Uiso 0.460(8) 1 calc R U P B 4
H57C H 1.240711 -0.118418 0.511345 0.129 Uiso 0.460(8) 1 calc R U P B 4
C57A C 1.1854(11) -0.1304(10) 0.5102(5) 0.086(2) Uani 0.540(8) 1 d D . P B 3
H57D H 1.199265 -0.161306 0.538779 0.129 Uiso 0.540(8) 1 calc R U P B 3
H57E H 1.232423 -0.104870 0.504759 0.129 Uiso 0.540(8) 1 calc R U P B 3
H57F H 1.146544 -0.091380 0.513591 0.129 Uiso 0.540(8) 1 calc R U P B 3
C58 C 1.1065(11) -0.2512(10) 0.4606(6) 0.086(2) Uani 0.460(8) 1 d D . P B 4
H58A H 1.109557 -0.278190 0.490180 0.129 Uiso 0.460(8) 1 calc R U P B 4
H58B H 1.052063 -0.250602 0.442586 0.129 Uiso 0.460(8) 1 calc R U P B 4
H58C H 1.139442 -0.277749 0.442653 0.129 Uiso 0.460(8) 1 calc R U P B 4
C58A C 1.0731(10) -0.2189(9) 0.4788(5) 0.086(2) Uani 0.540(8) 1 d D . P B 3
H58D H 1.087275 -0.253160 0.505911 0.129 Uiso 0.540(8) 1 calc R U P B 3
H58E H 1.040128 -0.176902 0.485707 0.129 Uiso 0.540(8) 1 calc R U P B 3
H58F H 1.044271 -0.248193 0.451817 0.129 Uiso 0.540(8) 1 calc R U P B 3
C59 C 0.9529(4) -0.3487(4) 0.1355(2) 0.0534(17) Uani 1 1 d . . . . .
C60 C 0.9738(6) -0.4149(5) 0.1687(3) 0.090(3) Uani 1 1 d . . . . .
H60A H 0.955613 -0.404212 0.197171 0.135 Uiso 1 1 calc R U . . .
H60B H 0.948756 -0.461997 0.154016 0.135 Uiso 1 1 calc R U . . .
H60C H 1.030897 -0.421782 0.176569 0.135 Uiso 1 1 calc R U . . .
C61 C 0.8647(5) -0.3415(6) 0.1215(3) 0.085(3) Uani 1 1 d . . . . .
H61A H 0.850484 -0.298292 0.099766 0.128 Uiso 1 1 calc R U . . .
H61B H 0.842238 -0.389273 0.106315 0.128 Uiso 1 1 calc R U . . .
H61C H 0.844100 -0.332292 0.149343 0.128 Uiso 1 1 calc R U . . .
C62 C 0.9806(6) -0.3643(5) 0.0914(3) 0.090(3) Uani 1 1 d . . . . .
H62A H 0.966620 -0.320709 0.069924 0.135 Uiso 1 1 calc R U . . .
H62B H 1.037681 -0.371076 0.099073 0.135 Uiso 1 1 calc R U . . .
H62C H 0.955540 -0.411291 0.076519 0.135 Uiso 1 1 calc R U . . .
C63 C 1.1369(4) -0.1193(4) 0.1434(2) 0.0473(16) Uani 1 1 d . . . . .
C64 C 1.1618(5) -0.1606(5) 0.1051(3) 0.073(2) Uani 1 1 d . . . . .
H64A H 1.202849 -0.130918 0.095202 0.109 Uiso 1 1 calc R U . . .
H64B H 1.182305 -0.211527 0.116056 0.109 Uiso 1 1 calc R U . . .
H64C H 1.116770 -0.166717 0.078568 0.109 Uiso 1 1 calc R U . . .
C65 C 1.1066(4) -0.0397(4) 0.1232(3) 0.0603(19) Uani 1 1 d . . . . .
H65A H 1.089170 -0.009681 0.147149 0.090 Uiso 1 1 calc R U . . .
H65B H 1.148913 -0.012110 0.113301 0.090 Uiso 1 1 calc R U . . .
H65C H 1.062508 -0.046981 0.096237 0.090 Uiso 1 1 calc R U . . .
C66 C 1.2087(4) -0.1066(4) 0.1842(2) 0.0579(18) Uani 1 1 d . . . . .
H66A H 1.192308 -0.079320 0.209588 0.087 Uiso 1 1 calc R U . . .
H66B H 1.231322 -0.156614 0.195608 0.087 Uiso 1 1 calc R U . . .
H66C H 1.248078 -0.075855 0.173428 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 1.901(4) . ?
Cr1 O2 1.919(4) . ?
Cr1 O3 2.078(4) . ?
Cr1 O7 1.991(4) . ?
Cr1 O8 2.056(4) . ?
Cr1 N1 2.077(5) . ?
Cr2 O4 1.910(4) . ?
Cr2 O5 1.916(4) . ?
Cr2 O6 2.111(4) . ?
Cr2 O7 2.043(4) . ?
Cr2 O8 1.994(4) . ?
Cr2 N2 2.060(5) . ?
O1 C1 1.340(7) . ?
O2 C14 1.329(7) . ?
O3 C16 1.439(7) . ?
O3 C17 1.468(7) . ?
O4 C34 1.325(7) . ?
O5 C47 1.352(7) . ?
O6 C49 1.424(7) . ?
O6 C50 1.408(7) . ?
O7 H7 0.85(2) . ?
O8 H8 0.85(2) . ?
N1 C7 1.472(8) . ?
N1 C8 1.535(8) . ?
N1 C15 1.531(7) . ?
N2 C40 1.477(8) . ?
N2 C41 1.475(7) . ?
N2 C48 1.472(7) . ?
C1 C2 1.439(9) . ?
C1 C6 1.429(9) . ?
C2 C3 1.369(9) . ?
C2 C18 1.522(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(11) . ?
C4 C5 1.423(10) . ?
C4 C22 1.571(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(9) . ?
C6 C7 1.490(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.428(9) . ?
C9 C10 1.371(8) . ?
C9 C14 1.448(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(9) . ?
C11 C12 1.385(9) . ?
C11 C26 1.536(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(8) . ?
C13 C14 1.418(9) . ?
C13 C30 1.507(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.472(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.555(9) . ?
C18 C20 1.532(10) . ?
C18 C21 1.572(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.546(15) . ?
C22 C23A 1.501(10) . ?
C22 C24 1.517(15) . ?
C22 C24A 1.558(11) . ?
C22 C25 1.506(15) . ?
C22 C25A 1.508(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 C27 1.498(10) . ?
C26 C28 1.595(11) . ?
C26 C29 1.519(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.550(8) . ?
C30 C32 1.545(9) . ?
C30 C33 1.533(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.427(8) . ?
C34 C39 1.393(9) . ?
C35 C36 1.361(9) . ?
C35 C51 1.569(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.421(10) . ?
C37 C38 1.374(9) . ?
C37 C55 1.49(3) . ?
C37 C55A 1.57(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.405(9) . ?
C39 C40 1.513(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.497(9) . ?
C42 C43 1.430(8) . ?
C42 C47 1.359(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(9) . ?
C44 C45 1.388(9) . ?
C44 C59 1.512(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(8) . ?
C46 C47 1.447(9) . ?
C46 C63 1.531(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.503(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.511(9) . ?
C51 C53 1.538(9) . ?
C51 C54 1.495(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.578(19) . ?
C55 C57 1.58(2) . ?
C55 C58 1.563(19) . ?
C55A C56A 1.582(16) . ?
C55A C57A 1.579(17) . ?
C55A C58A 1.571(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 C60 1.497(10) . ?
C59 C61 1.510(10) . ?
C59 C62 1.510(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.482(9) . ?
C63 C65 1.548(9) . ?
C63 C66 1.546(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O1 Cr1 O2 91.81(17) . . ?
O1 Cr1 O3 173.33(17) . . ?
O1 Cr1 O7 93.96(17) . . ?
O1 Cr1 O8 92.14(17) . . ?
O1 Cr1 N1 92.48(18) . . ?
O2 Cr1 O3 90.30(16) . . ?
O2 Cr1 O7 94.45(18) . . ?
O2 Cr1 O8 172.57(17) . . ?
O2 Cr1 N1 92.09(19) . . ?
O7 Cr1 O3 92.19(16) . . ?
O7 Cr1 O8 79.01(18) . . ?
O7 Cr1 N1 170.67(18) . . ?
O8 Cr1 O3 86.48(15) . . ?
O8 Cr1 N1 94.02(19) . . ?
N1 Cr1 O3 81.11(17) . . ?
O4 Cr2 O5 90.98(17) . . ?
O4 Cr2 O6 174.03(18) . . ?
O4 Cr2 O7 92.96(17) . . ?
O4 Cr2 O8 93.41(17) . . ?
O4 Cr2 N2 93.19(18) . . ?
O5 Cr2 O6 90.49(17) . . ?
O5 Cr2 O7 172.64(19) . . ?
O5 Cr2 O8 94.31(19) . . ?
O5 Cr2 N2 91.49(19) . . ?
O7 Cr2 O6 86.22(17) . . ?
O7 Cr2 N2 94.49(19) . . ?
O8 Cr2 O6 92.26(17) . . ?
O8 Cr2 O7 79.27(19) . . ?
O8 Cr2 N2 171.14(18) . . ?
N2 Cr2 O6 80.98(18) . . ?
C1 O1 Cr1 129.0(4) . . ?
C14 O2 Cr1 126.5(4) . . ?
C16 O3 Cr1 115.5(3) . . ?
C16 O3 C17 112.1(4) . . ?
C17 O3 Cr1 123.7(3) . . ?
C34 O4 Cr2 128.6(4) . . ?
C47 O5 Cr2 127.0(4) . . ?
C49 O6 Cr2 113.4(4) . . ?
C50 O6 Cr2 121.9(4) . . ?
C50 O6 C49 114.2(5) . . ?
Cr1 O7 Cr2 101.1(2) . . ?
Cr1 O7 H7 110(5) . . ?
Cr2 O7 H7 124(5) . . ?
Cr1 O8 H8 115(5) . . ?
Cr2 O8 Cr1 100.6(2) . . ?
Cr2 O8 H8 135(5) . . ?
C7 N1 Cr1 107.7(4) . . ?
C7 N1 C8 111.1(5) . . ?
C7 N1 C15 109.5(5) . . ?
C8 N1 Cr1 112.8(4) . . ?
C15 N1 Cr1 106.2(3) . . ?
C15 N1 C8 109.4(5) . . ?
C40 N2 Cr2 107.7(4) . . ?
C41 N2 Cr2 113.9(4) . . ?
C41 N2 C40 108.8(5) . . ?
C48 N2 Cr2 106.7(4) . . ?
C48 N2 C40 107.7(5) . . ?
C48 N2 C41 111.8(5) . . ?
O1 C1 C2 120.8(6) . . ?
O1 C1 C6 121.1(6) . . ?
C6 C1 C2 118.1(6) . . ?
C1 C2 C18 120.6(6) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 C18 120.4(6) . . ?
C2 C3 H3 117.9 . . ?
C2 C3 C4 124.2(7) . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 116.7(7) . . ?
C3 C4 C22 122.2(7) . . ?
C5 C4 C22 121.1(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C7 120.3(6) . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 C7 118.9(6) . . ?
N1 C7 C6 114.2(5) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 108.0 . . ?
N1 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 N1 117.3(5) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C8 C9 C14 118.4(5) . . ?
C10 C9 C8 120.6(6) . . ?
C10 C9 C14 120.5(6) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(6) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C26 117.9(6) . . ?
C12 C11 C10 117.0(6) . . ?
C12 C11 C26 125.1(6) . . ?
C11 C12 H12 117.5 . . ?
C11 C12 C13 125.1(6) . . ?
C13 C12 H12 117.5 . . ?
C12 C13 C14 116.6(6) . . ?
C12 C13 C30 121.1(6) . . ?
C14 C13 C30 122.2(6) . . ?
O2 C14 C9 119.8(6) . . ?
O2 C14 C13 121.0(6) . . ?
C13 C14 C9 118.8(5) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N1 112.3(5) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
O3 C16 C15 107.6(5) . . ?
O3 C16 H16A 110.2 . . ?
O3 C16 H16B 110.2 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 C19 108.8(6) . . ?
C2 C18 C20 113.3(5) . . ?
C2 C18 C21 112.5(6) . . ?
C19 C18 C21 106.7(5) . . ?
C20 C18 C19 108.1(6) . . ?
C20 C18 C21 107.2(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C4 106.3(11) . . ?
C23A C22 C4 106.1(7) . . ?
C23A C22 C24A 108.1(8) . . ?
C23A C22 C25A 114.8(9) . . ?
C24 C22 C4 115.8(11) . . ?
C24 C22 C23 109.8(13) . . ?
C24A C22 C4 111.6(7) . . ?
C25 C22 C4 117.3(16) . . ?
C25 C22 C23 90(2) . . ?
C25 C22 C24 113.8(15) . . ?
C25A C22 C4 107.9(7) . . ?
C25A C22 C24A 108.4(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C25A H25D 109.5 . . ?
C22 C25A H25E 109.5 . . ?
C22 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C11 C26 C28 109.7(6) . . ?
C27 C26 C11 111.5(6) . . ?
C27 C26 C28 104.8(6) . . ?
C27 C26 C29 111.5(7) . . ?
C29 C26 C11 111.3(6) . . ?
C29 C26 C28 107.8(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C30 C31 108.8(5) . . ?
C13 C30 C32 111.7(5) . . ?
C13 C30 C33 111.7(5) . . ?
C32 C30 C31 106.9(5) . . ?
C33 C30 C31 109.1(5) . . ?
C33 C30 C32 108.5(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 120.5(6) . . ?
O4 C34 C39 121.2(5) . . ?
C39 C34 C35 118.3(6) . . ?
C34 C35 C51 121.0(5) . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 C51 119.3(6) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.1(6) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C55 123.6(8) . . ?
C36 C37 C55A 117.3(8) . . ?
C38 C37 C36 118.4(6) . . ?
C38 C37 C55 117.7(9) . . ?
C38 C37 C55A 123.6(8) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(7) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 121.2(6) . . ?
C34 C39 C40 121.3(6) . . ?
C38 C39 C40 117.5(6) . . ?
N2 C40 C39 113.8(5) . . ?
N2 C40 H40A 108.8 . . ?
N2 C40 H40B 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
N2 C41 H41A 108.1 . . ?
N2 C41 H41B 108.1 . . ?
N2 C41 C42 116.6(5) . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C43 C42 C41 119.2(6) . . ?
C47 C42 C41 118.6(5) . . ?
C47 C42 C43 121.6(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C59 120.5(6) . . ?
C45 C44 C43 116.9(6) . . ?
C45 C44 C59 122.5(6) . . ?
C44 C45 H45 117.3 . . ?
C44 C45 C46 125.5(6) . . ?
C46 C45 H45 117.3 . . ?
C45 C46 C47 115.4(6) . . ?
C45 C46 C63 120.8(6) . . ?
C47 C46 C63 123.4(5) . . ?
O5 C47 C42 120.3(6) . . ?
O5 C47 C46 119.4(6) . . ?
C42 C47 C46 120.3(6) . . ?
N2 C48 H48A 109.2 . . ?
N2 C48 H48B 109.2 . . ?
N2 C48 C49 111.9(5) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
O6 C49 C48 108.4(5) . . ?
O6 C49 H49A 110.0 . . ?
O6 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C35 108.5(5) . . ?
C52 C51 C53 111.3(6) . . ?
C53 C51 C35 109.4(5) . . ?
C54 C51 C35 111.9(5) . . ?
C54 C51 C52 109.0(6) . . ?
C54 C51 C53 106.7(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C37 C55 C56 109.5(14) . . ?
C37 C55 C57 117.4(17) . . ?
C37 C55 C58 106.4(15) . . ?
C56 C55 C57 109(2) . . ?
C58 C55 C56 107.2(16) . . ?
C58 C55 C57 107.3(15) . . ?
C37 C55A C56A 116.0(14) . . ?
C37 C55A C57A 104.9(13) . . ?
C37 C55A C58A 111.3(13) . . ?
C57A C55A C56A 113.1(15) . . ?
C58A C55A C56A 106.1(14) . . ?
C58A C55A C57A 105.0(14) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55A C57A H57D 109.5 . . ?
C55A C57A H57E 109.5 . . ?
C55A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55A C58A H58D 109.5 . . ?
C55A C58A H58E 109.5 . . ?
C55A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C60 C59 C44 110.4(6) . . ?
C60 C59 C61 109.0(7) . . ?
C60 C59 C62 110.1(7) . . ?
C61 C59 C44 108.3(6) . . ?
C62 C59 C44 112.1(6) . . ?
C62 C59 C61 106.8(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C46 C63 C65 109.4(5) . . ?
C46 C63 C66 108.8(5) . . ?
C64 C63 C46 114.7(6) . . ?
C64 C63 C65 105.9(6) . . ?
C64 C63 C66 109.4(6) . . ?
C66 C63 C65 108.6(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr1 O1 C1 C2 -153.6(5) . . . . ?
Cr1 O1 C1 C6 25.8(9) . . . . ?
Cr1 O2 C14 C9 40.3(7) . . . . ?
Cr1 O2 C14 C13 -146.4(5) . . . . ?
Cr1 O3 C16 C15 -25.0(6) . . . . ?
Cr1 N1 C7 C6 68.2(6) . . . . ?
Cr1 N1 C8 C9 51.0(6) . . . . ?
Cr1 N1 C15 C16 -42.7(6) . . . . ?
Cr2 O4 C34 C35 154.3(4) . . . . ?
Cr2 O4 C34 C39 -26.6(8) . . . . ?
Cr2 O5 C47 C42 -35.7(8) . . . . ?
Cr2 O5 C47 C46 143.6(5) . . . . ?
Cr2 O6 C49 C48 21.7(6) . . . . ?
Cr2 N2 C40 C39 -66.4(6) . . . . ?
Cr2 N2 C41 C42 -50.0(6) . . . . ?
Cr2 N2 C48 C49 45.6(6) . . . . ?
O1 C1 C2 C3 -176.8(6) . . . . ?
O1 C1 C2 C18 7.4(10) . . . . ?
O1 C1 C6 C5 -179.6(6) . . . . ?
O1 C1 C6 C7 -2.7(10) . . . . ?
O4 C34 C35 C36 176.9(6) . . . . ?
O4 C34 C35 C51 -7.9(9) . . . . ?
O4 C34 C39 C38 -177.3(6) . . . . ?
O4 C34 C39 C40 2.3(9) . . . . ?
N1 C8 C9 C10 130.2(6) . . . . ?
N1 C8 C9 C14 -57.9(7) . . . . ?
N1 C15 C16 O3 44.5(7) . . . . ?
N2 C41 C42 C43 -129.1(6) . . . . ?
N2 C41 C42 C47 59.9(8) . . . . ?
N2 C48 C49 O6 -44.9(7) . . . . ?
C1 C2 C3 C4 -3.8(12) . . . . ?
C1 C2 C18 C19 -64.0(8) . . . . ?
C1 C2 C18 C20 56.2(9) . . . . ?
C1 C2 C18 C21 178.0(6) . . . . ?
C1 C6 C7 N1 -49.8(9) . . . . ?
C2 C1 C6 C5 -0.2(10) . . . . ?
C2 C1 C6 C7 176.7(6) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
C2 C3 C4 C22 178.9(7) . . . . ?
C3 C2 C18 C19 120.2(7) . . . . ?
C3 C2 C18 C20 -119.5(7) . . . . ?
C3 C2 C18 C21 2.3(10) . . . . ?
C3 C4 C5 C6 3.7(11) . . . . ?
C3 C4 C22 C23 8.9(15) . . . . ?
C3 C4 C22 C23A -63.6(11) . . . . ?
C3 C4 C22 C24 -113.4(15) . . . . ?
C3 C4 C22 C24A 178.9(8) . . . . ?
C3 C4 C22 C25 108(2) . . . . ?
C3 C4 C22 C25A 59.9(10) . . . . ?
C4 C5 C6 C1 -3.6(11) . . . . ?
C4 C5 C6 C7 179.4(7) . . . . ?
C5 C4 C22 C23 -172.3(13) . . . . ?
C5 C4 C22 C23A 115.2(10) . . . . ?
C5 C4 C22 C24 65.4(15) . . . . ?
C5 C4 C22 C24A -2.3(10) . . . . ?
C5 C4 C22 C25 -73(2) . . . . ?
C5 C4 C22 C25A -121.3(9) . . . . ?
C5 C6 C7 N1 127.3(7) . . . . ?
C6 C1 C2 C3 3.8(10) . . . . ?
C6 C1 C2 C18 -172.0(6) . . . . ?
C7 N1 C8 C9 172.1(5) . . . . ?
C7 N1 C15 C16 -158.8(5) . . . . ?
C8 N1 C7 C6 -55.8(7) . . . . ?
C8 N1 C15 C16 79.2(6) . . . . ?
C8 C9 C10 C11 168.4(6) . . . . ?
C8 C9 C14 O2 9.6(8) . . . . ?
C8 C9 C14 C13 -163.9(5) . . . . ?
C9 C10 C11 C12 -1.3(9) . . . . ?
C9 C10 C11 C26 178.8(6) . . . . ?
C10 C9 C14 O2 -178.5(5) . . . . ?
C10 C9 C14 C13 8.1(8) . . . . ?
C10 C11 C12 C13 1.3(9) . . . . ?
C10 C11 C26 C27 -65.4(9) . . . . ?
C10 C11 C26 C28 178.9(6) . . . . ?
C10 C11 C26 C29 59.8(8) . . . . ?
C11 C12 C13 C14 3.3(9) . . . . ?
C11 C12 C13 C30 -174.1(6) . . . . ?
C12 C11 C26 C27 114.7(8) . . . . ?
C12 C11 C26 C28 -0.9(10) . . . . ?
C12 C11 C26 C29 -120.1(8) . . . . ?
C12 C13 C14 O2 178.9(5) . . . . ?
C12 C13 C14 C9 -7.8(8) . . . . ?
C12 C13 C30 C31 121.8(6) . . . . ?
C12 C13 C30 C32 4.0(8) . . . . ?
C12 C13 C30 C33 -117.8(6) . . . . ?
C14 C9 C10 C11 -3.4(9) . . . . ?
C14 C13 C30 C31 -55.5(7) . . . . ?
C14 C13 C30 C32 -173.3(6) . . . . ?
C14 C13 C30 C33 65.0(7) . . . . ?
C15 N1 C7 C6 -176.7(5) . . . . ?
C15 N1 C8 C9 -67.0(7) . . . . ?
C17 O3 C16 C15 -174.0(5) . . . . ?
C18 C2 C3 C4 172.0(7) . . . . ?
C22 C4 C5 C6 -175.2(7) . . . . ?
C26 C11 C12 C13 -178.8(6) . . . . ?
C30 C13 C14 O2 -3.8(9) . . . . ?
C30 C13 C14 C9 169.6(5) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C34 C35 C51 C52 -56.3(8) . . . . ?
C34 C35 C51 C53 65.3(7) . . . . ?
C34 C35 C51 C54 -176.7(6) . . . . ?
C34 C39 C40 N2 49.8(9) . . . . ?
C35 C34 C39 C38 1.9(9) . . . . ?
C35 C34 C39 C40 -178.5(6) . . . . ?
C35 C36 C37 C38 5.0(11) . . . . ?
C35 C36 C37 C55 -168.3(10) . . . . ?
C35 C36 C37 C55A 175.5(8) . . . . ?
C36 C35 C51 C52 118.9(6) . . . . ?
C36 C35 C51 C53 -119.5(6) . . . . ?
C36 C35 C51 C54 -1.5(9) . . . . ?
C36 C37 C38 C39 -5.4(11) . . . . ?
C36 C37 C55 C56 119.7(12) . . . . ?
C36 C37 C55 C57 -4.6(19) . . . . ?
C36 C37 C55 C58 -124.8(11) . . . . ?
C36 C37 C55A C56A -59.6(13) . . . . ?
C36 C37 C55A C57A 66.0(13) . . . . ?
C36 C37 C55A C58A 179.0(9) . . . . ?
C37 C38 C39 C34 2.1(11) . . . . ?
C37 C38 C39 C40 -177.6(7) . . . . ?
C38 C37 C55 C56 -53.7(15) . . . . ?
C38 C37 C55 C57 -178.0(13) . . . . ?
C38 C37 C55 C58 61.9(13) . . . . ?
C38 C37 C55A C56A 110.3(13) . . . . ?
C38 C37 C55A C57A -124.1(12) . . . . ?
C38 C37 C55A C58A -11.0(14) . . . . ?
C38 C39 C40 N2 -130.5(6) . . . . ?
C39 C34 C35 C36 -2.3(9) . . . . ?
C39 C34 C35 C51 172.9(6) . . . . ?
C40 N2 C41 C42 -170.1(5) . . . . ?
C40 N2 C48 C49 161.0(5) . . . . ?
C41 N2 C40 C39 57.5(7) . . . . ?
C41 N2 C48 C49 -79.6(7) . . . . ?
C41 C42 C43 C44 -170.4(6) . . . . ?
C41 C42 C47 O5 -13.8(9) . . . . ?
C41 C42 C47 C46 166.8(6) . . . . ?
C42 C43 C44 C45 4.0(9) . . . . ?
C42 C43 C44 C59 179.8(6) . . . . ?
C43 C42 C47 O5 175.4(6) . . . . ?
C43 C42 C47 C46 -4.0(9) . . . . ?
C43 C44 C45 C46 -4.9(9) . . . . ?
C43 C44 C59 C60 -57.1(9) . . . . ?
C43 C44 C59 C61 62.1(9) . . . . ?
C43 C44 C59 C62 179.7(7) . . . . ?
C44 C45 C46 C47 1.4(9) . . . . ?
C44 C45 C46 C63 175.1(6) . . . . ?
C45 C44 C59 C60 118.4(8) . . . . ?
C45 C44 C59 C61 -122.4(7) . . . . ?
C45 C44 C59 C62 -4.8(10) . . . . ?
C45 C46 C47 O5 -176.2(5) . . . . ?
C45 C46 C47 C42 3.1(9) . . . . ?
C45 C46 C63 C64 -1.5(9) . . . . ?
C45 C46 C63 C65 117.3(6) . . . . ?
C45 C46 C63 C66 -124.3(6) . . . . ?
C47 C42 C43 C44 0.3(10) . . . . ?
C47 C46 C63 C64 171.7(6) . . . . ?
C47 C46 C63 C65 -69.5(7) . . . . ?
C47 C46 C63 C66 48.9(8) . . . . ?
C48 N2 C40 C39 178.9(5) . . . . ?
C48 N2 C41 C42 71.1(7) . . . . ?
C50 O6 C49 C48 167.4(5) . . . . ?
C51 C35 C36 C37 -176.4(6) . . . . ?
C55 C37 C38 C39 168.3(9) . . . . ?
C55A C37 C38 C39 -175.2(8) . . . . ?
C59 C44 C45 C46 179.4(6) . . . . ?
C63 C46 C47 O5 10.2(9) . . . . ?
C63 C46 C47 C42 -170.4(6) . . . . ?

_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 0.217 -0.175 0.000 1548.5 296.6 ?
2 -0.918 -0.085 0.500 1548.5 296.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT084_jb008               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: Crystal diffracted weakly (consider reflns_number_gt = 7687 and
reflns_number_total = 15222.) The high R factor is a result of this weak
diffraction, and not due to missed twinning or other data misinterpretations
(which were carefully considered.)
;
_vrf_PLAT420_jb008               
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7       .     Please Check 
RESPONSE: OLEX2 solvent mask was applied. It is possible that this
OH group engaged in hydrogen bonding with lattice solvent, which was
omitted from the model.
;
_vrf_PLAT910_jb008               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: Crystal diffracted weakly. Missing data may be due to weak
diffraction, or may have been obstructed by the beamstop.
;
_vrf_PLAT934_jb008               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          5 Check 
RESPONSE: Crystal diffracted weakly, and some problems with icing were
present. The outliers are likely the result of these problems.
;
_vrf_PLAT082_jb008               
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: Crystal diffracted weakly (consider reflns_number_gt = 7687 and
reflns_number_total = 15222.) The high R factor is a result of this weak
diffraction, and not due to missed twinning or other data misinterpretations
(which were carefully considered.)
;
_vrf_PLAT230_jb008               
;
PROBLEM: Hirshfeld Test Diff for    O1       --C1       .        5.2 s.u.  
RESPONSE: These atoms are part of a well-characterized ligand, and do
not represent incorrectly assigned atom types.
;
_vrf_PLAT234_jb008               
;
PROBLEM: Large Hirshfeld Difference C26      --C28      .       0.17 Ang.  
RESPONSE: These atoms are part of a well-characterized ligand, and do
not represent incorrectly assigned atom types.
;
_vrf_PLAT242_jb008               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C59 Check 
RESPONSE: These atoms are part of a well-characterized ligand, and do
not represent incorrectly assigned atom types.
;
_vrf_PLAT341_jb008               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00964 Ang.  
RESPONSE: This low precision is due to very weak reflections at high
angles, required for greater bond precision.
;
_vrf_PLAT906_jb008               
;
PROBLEM: Large K Value in the Analysis of Variance ......     13.876 Check 
RESPONSE: Large values of K are for the weakest bins of Fc/Fc(max) (ie.
0.000-0.005, 0.005 - 0.010, and 0.01 - 0.014). All other values range 
between 0.990 and 1.282. This is consistent with the observed weak 
diffraction at all resolutions.
;
_vrf_PLAT911_jb008               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595         94 Report
RESPONSE: Crystal diffracted weakly. Missing data may be due to weak
diffraction, or may have been obstructed by the beamstop.
;
# end Validation Reply Form
