#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:07:43 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287327 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569721
loop_
_publ_author_name
'Yang, Bo'
'Yan, Suqiong'
'Li, Chengbo'
'Ma, Hui'
'Feng, Fanda'
'Zhang, Yuan'
'Huang, Wei'
_publ_section_title
;
 Mn(iii)-mediated C-P bond activation of diphosphines: toward a highly
 emissive phosphahelicene cation scaffold and modulated circularly
 polarized luminescence.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              10446
_journal_page_last               10457
_journal_paper_doi               10.1039/d3sc03201a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C58 H50 Cl6 Mn2 O10 P2'
_chemical_formula_weight         1291.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-09 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                113.171(5)
_cell_angle_beta                 95.078(6)
_cell_angle_gamma                93.304(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6233(14)
_cell_length_b                   18.799(3)
_cell_length_c                   19.623(3)
_cell_measurement_reflns_used    7310
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.909
_cell_measurement_theta_min      4.738
_cell_volume                     2898.1(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21215
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    0.825
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10165
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0738
_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)+(0.1268P)²+0.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7104
_reflns_number_total             10165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03201a2.cif
_cod_data_source_block           20220605yb6b4_0m
_cod_depositor_comments
'Adding full bibliography for 1569716--1569732.cif.'
_cod_original_cell_volume        2898.0(8)
_cod_database_code               1569721
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.922
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mn1 Mn 0.48507(10) 0.85575(5) 0.48901(4) 0.0483(2) Uani 1 1 d . . . . .
Mn2 Mn 1.04601(11) 0.67041(5) 0.93472(5) 0.0577(3) Uani 1 1 d . . . . .
C1 C 0.6687(5) 1.0531(2) 0.1864(2) 0.0325(9) Uani 1 1 d . . . . .
C2 C 0.6491(5) 1.0751(2) 0.1247(2) 0.0306(9) Uani 1 1 d . . . . .
C3 C 0.5754(6) 1.1424(2) 0.1393(2) 0.0347(10) Uani 1 1 d . . . . .
C4 C 0.4678(7) 1.2469(3) 0.1346(3) 0.0498(13) Uani 1 1 d . . . . .
H4A H 0.5307 1.2943 0.1384 0.060 Uiso 1 1 calc R U . . .
H4B H 0.3615 1.2455 0.1102 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5281(5) 1.1831(2) 0.2085(2) 0.0359(10) Uani 1 1 d . . . . .
C6 C 0.5463(6) 1.1613(3) 0.2671(2) 0.0411(11) Uani 1 1 d . . . . .
H6 H 0.5114 1.1907 0.3137 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6191(6) 1.0934(2) 0.2550(2) 0.0368(10) Uani 1 1 d . . . . .
H7 H 0.6342 1.0752 0.2936 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7875(5) 0.9610(2) 0.0685(2) 0.0310(9) Uani 1 1 d . . . . .
C9 C 0.7166(5) 1.0241(2) 0.0591(2) 0.0298(9) Uani 1 1 d . . . . .
C10 C 0.7230(5) 1.0266(2) -0.0101(2) 0.0314(9) Uani 1 1 d . . . . .
C11 C 0.7233(6) 1.0600(3) -0.1079(3) 0.0457(12) Uani 1 1 d . . . . .
H11A H 0.6382 1.0567 -0.1466 0.055 Uiso 1 1 calc R U . . .
H11B H 0.8055 1.1011 -0.1036 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7959(5) 0.9711(3) -0.0650(2) 0.0362(10) Uani 1 1 d . . . . .
C13 C 0.8620(6) 0.9113(3) -0.0557(2) 0.0401(11) Uani 1 1 d . . . . .
H13 H 0.9089 0.8742 -0.0947 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8586(5) 0.9064(2) 0.0135(2) 0.0358(10) Uani 1 1 d . . . . .
H14 H 0.9050 0.8659 0.0227 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6421(5) 0.8840(2) 0.1564(2) 0.0354(10) Uani 1 1 d . . . . .
C16 C 0.6051(6) 0.8821(3) 0.2240(3) 0.0432(11) Uani 1 1 d . . . . .
H16 H 0.6513 0.9213 0.2703 0.052 Uiso 1 1 calc R U . . .
C17 C 0.5014(7) 0.8228(3) 0.2226(4) 0.0591(15) Uani 1 1 d . . . . .
H17 H 0.4754 0.8220 0.2684 0.071 Uiso 1 1 calc R U . . .
C18 C 0.4354(7) 0.7654(4) 0.1568(4) 0.0682(18) Uani 1 1 d . . . . .
H18 H 0.3652 0.7247 0.1571 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4709(7) 0.7663(3) 0.0888(3) 0.0589(15) Uani 1 1 d . . . . .
H19 H 0.4234 0.7267 0.0430 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5754(6) 0.8251(2) 0.0883(3) 0.0422(11) Uani 1 1 d . . . . .
H20 H 0.6015 0.8254 0.0423 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9404(5) 0.9775(2) 0.2211(2) 0.0343(10) Uani 1 1 d . . . . .
C22 C 1.0002(6) 0.9116(3) 0.2253(2) 0.0400(11) Uani 1 1 d . . . . .
H22 H 0.9470 0.8613 0.1972 0.048 Uiso 1 1 calc R U . . .
C23 C 1.1380(7) 0.9206(3) 0.2711(3) 0.0549(14) Uani 1 1 d . . . . .
H23 H 1.1802 0.8762 0.2741 0.066 Uiso 1 1 calc R U . . .
C24 C 1.2139(7) 0.9933(4) 0.3122(3) 0.0591(15) Uani 1 1 d . . . . .
H24 H 1.3075 0.9989 0.3440 0.071 Uiso 1 1 calc R U . . .
C25 C 1.1560(7) 1.0582(3) 0.3077(3) 0.0565(14) Uani 1 1 d . . . . .
H25 H 1.2106 1.1081 0.3357 0.068 Uiso 1 1 calc R U . . .
C26 C 1.0193(6) 1.0509(3) 0.2629(2) 0.0444(12) Uani 1 1 d . . . . .
H26 H 0.9786 1.0959 0.2603 0.053 Uiso 1 1 calc R U . . .
C27 C 1.0344(5) 0.6445(2) 0.4498(2) 0.0363(10) Uani 1 1 d . . . . .
C28 C 0.9308(5) 0.6075(2) 0.4813(2) 0.0326(9) Uani 1 1 d . . . . .
C29 C 0.9047(5) 0.6505(2) 0.5524(2) 0.0334(10) Uani 1 1 d . . . . .
C30 C 0.8107(7) 0.7040(3) 0.6629(3) 0.0484(13) Uani 1 1 d . . . . .
H30A H 0.7095 0.7261 0.6617 0.058 Uiso 1 1 calc R U . . .
H30B H 0.8267 0.6939 0.7088 0.058 Uiso 1 1 calc R U . . .
C31 C 0.9806(6) 0.7267(2) 0.5917(3) 0.0417(11) Uani 1 1 d . . . . .
C32 C 1.0808(6) 0.7613(3) 0.5617(3) 0.0456(12) Uani 1 1 d . . . . .
H32 H 1.1301 0.8124 0.5897 0.055 Uiso 1 1 calc R U . . .
C33 C 1.1090(6) 0.7194(3) 0.4888(3) 0.0441(11) Uani 1 1 d . . . . .
H33 H 1.1783 0.7415 0.4657 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9239(6) 0.5036(2) 0.3578(2) 0.0357(10) Uani 1 1 d . . . . .
C35 C 0.8689(5) 0.5269(2) 0.4293(2) 0.0323(9) Uani 1 1 d . . . . .
C36 C 0.7713(5) 0.4717(2) 0.4382(2) 0.0344(10) Uani 1 1 d . . . . .
C37 C 0.5988(6) 0.4034(3) 0.4751(3) 0.0460(12) Uani 1 1 d . . . . .
H37A H 0.6164 0.3787 0.5109 0.055 Uiso 1 1 calc R U . . .
H37B H 0.4878 0.4140 0.4721 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7331(6) 0.3972(2) 0.3809(2) 0.0359(10) Uani 1 1 d . . . . .
C39 C 0.7895(6) 0.3745(3) 0.3128(3) 0.0442(12) Uani 1 1 d . . . . .
H39 H 0.7638 0.3235 0.2754 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8863(6) 0.4300(3) 0.3013(3) 0.0421(11) Uani 1 1 d . . . . .
H40 H 0.9264 0.4173 0.2548 0.051 Uiso 1 1 calc R U . . .
C41 C 1.2309(6) 0.5554(3) 0.3276(3) 0.0459(12) Uani 1 1 d . . . . .
C42 C 1.2769(7) 0.4847(3) 0.3204(3) 0.0570(14) Uani 1 1 d . . . . .
H42 H 1.2098 0.4498 0.3315 0.068 Uiso 1 1 calc R U . . .
C43 C 1.4195(7) 0.4634(4) 0.2972(3) 0.0645(16) Uani 1 1 d . . . . .
H43 H 1.4505 0.4145 0.2934 0.077 Uiso 1 1 calc R U . . .
C44 C 1.5144(10) 0.5103(5) 0.2801(7) 0.121(3) Uani 1 1 d . U . . .
H44 H 1.6109 0.4943 0.2623 0.145 Uiso 1 1 calc R U . . .
C45 C 1.4718(11) 0.5821(5) 0.2883(7) 0.132(3) Uani 1 1 d . U . . .
H45 H 1.5411 0.6170 0.2784 0.158 Uiso 1 1 calc R U . . .
C46 C 1.3288(10) 0.6038(5) 0.3110(7) 0.132(4) Uani 1 1 d . . . . .
H46 H 1.2986 0.6529 0.3150 0.158 Uiso 1 1 calc R U . . .
C47 C 0.9512(9) 0.6241(4) 0.2942(3) 0.0695(14) Uani 1 1 d . U . . .
C48 C 0.991(3) 0.6136(13) 0.2313(8) 0.144(12) Uani 0.653(19) 1 d . . P . .
H48 H 1.0683 0.5795 0.2121 0.173 Uiso 0.653(19) 1 calc R U P . .
C49 C 0.922(3) 0.6517(14) 0.1878(10) 0.163(13) Uani 0.653(19) 1 d . . P . .
H49 H 0.9631 0.6446 0.1424 0.196 Uiso 0.653(19) 1 calc R U P . .
C48' C 0.873(2) 0.5714(9) 0.2232(8) 0.043(5) Uani 0.347(19) 1 d . . P . .
H48' H 0.8658 0.5170 0.2105 0.052 Uiso 0.347(19) 1 calc R U P . .
C49' C 0.807(2) 0.5989(9) 0.1734(8) 0.051(5) Uani 0.347(19) 1 d . . P . .
H49' H 0.7578 0.5657 0.1250 0.061 Uiso 0.347(19) 1 calc R U P . .
C50 C 0.8207(11) 0.6907(5) 0.2034(5) 0.097(2) Uani 1 1 d . U . . .
H50 H 0.7824 0.7142 0.1712 0.116 Uiso 1 1 d R U . . .
C51 C 0.7926(12) 0.7183(5) 0.2754(5) 0.114(2) Uani 1 1 d . U . . .
H51 H 0.7305 0.7604 0.2944 0.136 Uiso 1 1 calc R U . . .
C52 C 0.8583(10) 0.6830(4) 0.3227(4) 0.0896(15) Uani 1 1 d . U . . .
H52 H 0.8375 0.7002 0.3732 0.108 Uiso 1 1 calc R U . . .
C53 C 0.8426(11) 0.9021(6) 0.4830(6) 0.125(4) Uani 1 1 d . . . . .
H53A H 0.8449 0.8520 0.4886 0.149 Uiso 1 1 calc R U . . .
H53B H 0.8918 0.9434 0.5308 0.149 Uiso 1 1 calc R U . . .
C54 C 0.9383(14) 0.8996(6) 0.4265(7) 0.152(5) Uani 1 1 d . . . . .
H54A H 0.8986 0.8555 0.3798 0.228 Uiso 1 1 calc R U . . .
H54B H 1.0462 0.8937 0.4422 0.228 Uiso 1 1 calc R U . . .
H54C H 0.9359 0.9481 0.4189 0.228 Uiso 1 1 calc R U . . .
C55 C 0.7052(11) 0.5956(7) 0.9255(9) 0.164(5) Uani 1 1 d . . . . .
H55A H 0.6514 0.5896 0.8766 0.196 Uiso 1 1 calc R U . . .
H55B H 0.6995 0.6494 0.9620 0.196 Uiso 1 1 calc R U . . .
C56 C 0.6336(15) 0.5405(12) 0.9502(13) 0.272(13) Uani 1 1 d . . . . .
H56A H 0.5273 0.5203 0.9233 0.326 Uiso 1 1 calc R U . . .
H56B H 0.6258 0.5650 1.0045 0.326 Uiso 1 1 calc R U . . .
C57 C 0.7340(16) 0.4789(9) 0.9338(9) 0.173(6) Uani 1 1 d . . . . .
H57A H 0.7415 0.4580 0.9729 0.207 Uiso 1 1 calc R U . . .
H57B H 0.6996 0.4361 0.8845 0.207 Uiso 1 1 calc R U . . .
C58 C 0.8783(16) 0.5212(8) 0.9339(12) 0.223(9) Uani 1 1 d . . . . .
H58A H 0.9397 0.5379 0.9836 0.267 Uiso 1 1 calc R U . . .
H58B H 0.9392 0.4854 0.8968 0.267 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3571(2) 0.95053(8) 0.57881(7) 0.0599(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32020(19) 0.80917(9) 0.37625(7) 0.0631(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58904(19) 0.76494(8) 0.52878(9) 0.0646(4) Uani 1 1 d . . . . .
Cl4 Cl 1.0251(2) 0.74581(8) 1.05901(8) 0.0656(4) Uani 1 1 d . . . . .
Cl5 Cl 0.9558(3) 0.71749(12) 0.84721(9) 0.1054(8) Uani 1 1 d . . . . .
Cl6 Cl 1.2679(2) 0.60468(9) 0.90523(9) 0.0700(4) Uani 1 1 d . . . . .
O1 O 0.5398(4) 1.17863(17) 0.09161(17) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.4593(5) 1.24744(18) 0.20740(18) 0.0500(9) Uani 1 1 d . . . . .
O3 O 0.6634(4) 1.07817(19) -0.03729(17) 0.0450(8) Uani 1 1 d . . . . .
O4 O 0.7872(4) 0.9869(2) -0.12756(17) 0.0487(9) Uani 1 1 d . . . . .
O5 O 0.8113(4) 0.63299(16) 0.59748(16) 0.0413(8) Uani 1 1 d . . . . .
O6 O 0.9360(5) 0.75672(17) 0.66178(18) 0.0504(9) Uani 1 1 d . . . . .
O7 O 0.7013(4) 0.47522(17) 0.49899(18) 0.0464(8) Uani 1 1 d . . . . .
O8 O 0.6358(4) 0.35312(17) 0.40254(19) 0.0501(9) Uani 1 1 d . . . . .
O9 O 0.6827(5) 0.9154(3) 0.4729(3) 0.0860(15) Uani 1 1 d . . . . .
H9A H 0.6635 0.9102 0.4205 0.103 Uiso 1 1 d R U . . .
O10 O 0.8641(6) 0.5796(3) 0.9194(3) 0.0999(17) Uani 1 1 d . . . . .
P1 P 0.76502(14) 0.96571(6) 0.15976(6) 0.0303(3) Uani 1 1 d . . . . .
P2 P 1.04190(15) 0.58250(6) 0.35432(6) 0.0366(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O9 Mn1 Cl3 103.89(14) . . ?
O9 Mn1 Cl2 106.13(16) . . ?
Cl3 Mn1 Cl2 117.87(6) . . ?
O9 Mn1 Cl1 106.31(16) . . ?
Cl3 Mn1 Cl1 114.48(6) . . ?
Cl2 Mn1 Cl1 107.21(6) . . ?
O10 Mn2 Cl4 97.11(17) . . ?
O10 Mn2 Cl5 102.42(19) . . ?
Cl4 Mn2 Cl5 117.37(6) . . ?
O10 Mn2 Cl6 103.87(16) . . ?
Cl4 Mn2 Cl6 118.65(7) . . ?
Cl5 Mn2 Cl6 113.15(7) . . ?
C7 C1 C2 124.3(4) . . ?
C7 C1 P1 126.5(3) . . ?
C2 C1 P1 109.2(3) . . ?
C3 C2 C1 113.9(4) . . ?
C3 C2 C9 132.4(4) . . ?
C1 C2 C9 113.6(4) . . ?
O1 C3 C5 110.7(4) . . ?
O1 C3 C2 127.9(4) . . ?
C5 C3 C2 121.4(4) . . ?
O2 C4 O1 107.7(4) . . ?
O2 C4 H4A 110.2 . . ?
O1 C4 H4A 110.2 . . ?
O2 C4 H4B 110.2 . . ?
O1 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C6 C5 C3 124.3(4) . . ?
C6 C5 O2 126.7(4) . . ?
C3 C5 O2 109.0(4) . . ?
C5 C6 C7 116.5(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C1 C7 C6 119.6(4) . . ?
C1 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C14 C8 C9 123.4(4) . . ?
C14 C8 P1 127.8(3) . . ?
C9 C8 P1 108.8(3) . . ?
C10 C9 C8 115.0(3) . . ?
C10 C9 C2 130.8(4) . . ?
C8 C9 C2 114.2(3) . . ?
O3 C10 C9 129.3(4) . . ?
O3 C10 C12 109.8(3) . . ?
C9 C10 C12 120.9(4) . . ?
O4 C11 O3 107.6(3) . . ?
O4 C11 H11A 110.2 . . ?
O3 C11 H11A 110.2 . . ?
O4 C11 H11B 110.2 . . ?
O3 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 O4 127.0(4) . . ?
C13 C12 C10 123.7(4) . . ?
O4 C12 C10 109.3(4) . . ?
C12 C13 C14 117.5(4) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
C8 C14 C13 119.6(4) . . ?
C8 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C20 C15 C16 119.9(4) . . ?
C20 C15 P1 121.5(3) . . ?
C16 C15 P1 118.5(3) . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 119.2(5) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 119.9(5) . . ?
C26 C21 P1 120.9(4) . . ?
C22 C21 P1 119.1(3) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 119.8(5) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C33 C27 C28 123.3(4) . . ?
C33 C27 P2 127.2(3) . . ?
C28 C27 P2 109.4(3) . . ?
C29 C28 C27 115.8(4) . . ?
C29 C28 C35 130.9(4) . . ?
C27 C28 C35 113.3(3) . . ?
C28 C29 O5 130.3(4) . . ?
C28 C29 C31 120.6(4) . . ?
O5 C29 C31 109.1(4) . . ?
O6 C30 O5 106.7(4) . . ?
O6 C30 H30A 110.4 . . ?
O5 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
O5 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C32 C31 O6 127.8(4) . . ?
C32 C31 C29 123.4(4) . . ?
O6 C31 C29 108.9(4) . . ?
C31 C32 C33 117.7(4) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C27 119.2(4) . . ?
C32 C33 H33 120.4 . . ?
C27 C33 H33 120.4 . . ?
C40 C34 C35 123.2(4) . . ?
C40 C34 P2 127.2(3) . . ?
C35 C34 P2 109.6(3) . . ?
C36 C35 C34 115.3(4) . . ?
C36 C35 C28 131.6(4) . . ?
C34 C35 C28 113.1(4) . . ?
O7 C36 C35 129.7(4) . . ?
O7 C36 C38 108.9(4) . . ?
C35 C36 C38 121.3(4) . . ?
O8 C37 O7 106.9(3) . . ?
O8 C37 H37A 110.3 . . ?
O7 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
O7 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O8 C38 C39 126.2(4) . . ?
O8 C38 C36 110.7(4) . . ?
C39 C38 C36 123.1(4) . . ?
C38 C39 C40 117.0(4) . . ?
C38 C39 H39 121.5 . . ?
C40 C39 H39 121.5 . . ?
C34 C40 C39 120.0(4) . . ?
C34 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C46 C41 C42 118.4(5) . . ?
C46 C41 P2 120.4(4) . . ?
C42 C41 P2 121.2(4) . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 121.0(6) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C45 119.2(7) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.3(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.4(7) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C52 115.5(8) . . ?
C48 C47 C48' 53.2(11) . . ?
C52 C47 C48' 107.1(9) . . ?
C48 C47 P2 123.6(7) . . ?
C52 C47 P2 119.5(5) . . ?
C48' C47 P2 117.4(7) . . ?
C47 C48 C49 121.5(10) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 125.1(11) . . ?
C50 C49 H49 117.4 . . ?
C48 C49 H49 117.4 . . ?
C49' C48' C47 120.5(12) . . ?
C49' C48' H48' 119.7 . . ?
C47 C48' H48' 119.7 . . ?
C48' C49' C50 114.1(12) . . ?
C48' C49' H49' 122.9 . . ?
C50 C49' H49' 122.9 . . ?
C49 C50 C51 117.0(10) . . ?
C49 C50 C49' 53.6(15) . . ?
C51 C50 C49' 107.4(9) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 120.7 . . ?
C49' C50 H50 119.1 . . ?
C50 C51 C52 118.7(8) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 H51 120.6 . . ?
C47 C52 C51 119.1(7) . . ?
C47 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
O9 C53 C54 118.2(9) . . ?
O9 C53 H53A 107.8 . . ?
C54 C53 H53A 107.8 . . ?
O9 C53 H53B 107.8 . . ?
C54 C53 H53B 107.8 . . ?
H53A C53 H53B 107.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 C56 106.4(9) . . ?
O10 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O10 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.6 . . ?
C55 C56 C57 105.6(10) . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56B 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.8 . . ?
C58 C57 C56 99.4(11) . . ?
C58 C57 H57A 111.9 . . ?
C56 C57 H57A 111.9 . . ?
C58 C57 H57B 111.9 . . ?
C56 C57 H57B 111.9 . . ?
H57A C57 H57B 109.6 . . ?
O10 C58 C57 115.3(12) . . ?
O10 C58 H58A 108.4 . . ?
C57 C58 H58A 108.4 . . ?
O10 C58 H58B 108.4 . . ?
C57 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
C3 O1 C4 105.7(3) . . ?
C5 O2 C4 106.9(3) . . ?
C10 O3 C11 105.2(3) . . ?
C12 O4 C11 106.4(3) . . ?
C29 O5 C30 106.3(3) . . ?
C31 O6 C30 106.8(3) . . ?
C36 O7 C37 106.3(3) . . ?
C38 O8 C37 106.2(3) . . ?
C53 O9 Mn1 127.6(4) . . ?
C53 O9 H9A 105.1 . . ?
Mn1 O9 H9A 105.2 . . ?
C58 O10 C55 106.3(8) . . ?
C58 O10 Mn2 126.8(8) . . ?
C55 O10 Mn2 121.1(6) . . ?
C8 P1 C15 111.9(2) . . ?
C8 P1 C21 117.1(2) . . ?
C15 P1 C21 108.5(2) . . ?
C8 P1 C1 94.14(19) . . ?
C15 P1 C1 112.8(2) . . ?
C21 P1 C1 111.9(2) . . ?
C34 P2 C27 94.4(2) . . ?
C34 P2 C41 111.7(2) . . ?
C27 P2 C41 116.9(2) . . ?
C34 P2 C47 113.5(3) . . ?
C27 P2 C47 110.1(2) . . ?
C41 P2 C47 109.7(3) . . ?
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
Mn1 O9 2.102(4) . ?
Mn1 Cl3 2.3299(16) . ?
Mn1 Cl2 2.3365(17) . ?
Mn1 Cl1 2.3661(16) . ?
Mn2 O10 2.160(5) . ?
Mn2 Cl4 2.3188(15) . ?
Mn2 Cl5 2.319(2) . ?
Mn2 Cl6 2.3298(18) . ?
C1 C7 1.380(6) . ?
C1 C2 1.427(6) . ?
C1 P1 1.794(4) . ?
C2 C3 1.388(6) . ?
C2 C9 1.463(5) . ?
C3 O1 1.382(5) . ?
C3 C5 1.383(6) . ?
C4 O2 1.433(6) . ?
C4 O1 1.441(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.364(6) . ?
C5 O2 1.384(5) . ?
C6 C7 1.400(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C14 1.381(6) . ?
C8 C9 1.432(6) . ?
C8 P1 1.786(4) . ?
C9 C10 1.383(6) . ?
C10 O3 1.380(5) . ?
C10 C12 1.399(6) . ?
C11 O4 1.432(6) . ?
C11 O3 1.441(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.355(7) . ?
C12 O4 1.368(5) . ?
C13 C14 1.401(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.404(6) . ?
C15 C16 1.404(6) . ?
C15 P1 1.791(4) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.363(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.394(6) . ?
C21 C22 1.398(6) . ?
C21 P1 1.793(5) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C33 1.393(6) . ?
C27 C28 1.424(6) . ?
C27 P2 1.785(4) . ?
C28 C29 1.356(6) . ?
C28 C35 1.489(6) . ?
C29 O5 1.366(5) . ?
C29 C31 1.417(6) . ?
C30 O6 1.431(6) . ?
C30 O5 1.444(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.356(7) . ?
C31 O6 1.367(5) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C40 1.388(6) . ?
C34 C35 1.430(6) . ?
C34 P2 1.776(5) . ?
C35 C36 1.372(6) . ?
C36 O7 1.365(5) . ?
C36 C38 1.406(6) . ?
C37 O8 1.441(6) . ?
C37 O7 1.454(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O8 1.354(5) . ?
C38 C39 1.375(6) . ?
C39 C40 1.398(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.356(8) . ?
C41 C42 1.367(7) . ?
C41 P2 1.796(5) . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.326(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.370(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.253(12) . ?
C47 C52 1.369(9) . ?
C47 C48' 1.432(17) . ?
C47 P2 1.803(6) . ?
C48 C49 1.425(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.159(15) . ?
C49 H49 0.9500 . ?
C48' C49' 1.37(2) . ?
C48' H48' 0.9500 . ?
C49' C50 1.583(18) . ?
C49' H49' 0.9500 . ?
C50 C51 1.350(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.436(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 O9 1.426(10) . ?
C53 C54 1.427(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O10 1.425(10) . ?
C55 C56 1.437(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.437(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.436(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 O10 1.248(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O9 H9A 0.9900 . ?
